OATD-01

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Also known as: Oatd-01, 2088453-21-6, Chembl4788866, 5-(4-((2s,5s)-5-(4-chlorobenzyl)-2-methylmorpholino)piperidin-1-yl)-1h-1,2,4-triazol-3-amine, 5-(4-((2s,5s)-5-(4-chlorobenzyl)-2-methylmorpholino)piperidin-1-yl)-4h-1,2,4-triazol-3-amine, Unii-x4d0g881cn

Molecular Formula

C₁₉H₂₇ClN₆O

Molecular Weight

390.9 g/mol

InChI Key

STWVLEKJQQRGMO-GUYCJALGSA-N

FDA UNII

X4D0G881CN

1 2D Structure

OATD-01

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methylmorpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine

2.1.2 InChI

InChI=1S/C19H27ClN6O/c1-13-11-26(17(12-27-13)10-14-2-4-15(20)5-3-14)16-6-8-25(9-7-16)19-22-18(21)23-24-19/h2-5,13,16-17H,6-12H2,1H3,(H3,21,22,23,24)/t13-,17-/m0/s1

2.1.3 InChI Key

STWVLEKJQQRGMO-GUYCJALGSA-N

2.1.4 Canonical SMILES

CC1CN(C(CO1)CC2=CC=C(C=C2)Cl)C3CCN(CC3)C4=NNC(=N4)N

2.1.5 Isomeric SMILES

C[C@H]1CN([C@H](CO1)CC2=CC=C(C=C2)Cl)C3CCN(CC3)C4=NNC(=N4)N

2.2 Other Identifiers

2.2.1 UNII

X4D0G881CN

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 3-(4-((2s,5s)-5-((4-chlorophenyl)methyl)-2-methylmorpholin-4-yl)piperidin-1-yl)-1h-1,2,4-triazol-5-amine

2. Oatd-01

2.3.2 Depositor-Supplied Synonyms

1. Oatd-01

2. 2088453-21-6

3. Chembl4788866

4. 5-(4-((2s,5s)-5-(4-chlorobenzyl)-2-methylmorpholino)piperidin-1-yl)-1h-1,2,4-triazol-3-amine

5. 5-(4-((2s,5s)-5-(4-chlorobenzyl)-2-methylmorpholino)piperidin-1-yl)-4h-1,2,4-triazol-3-amine

6. Unii-x4d0g881cn

7. Glpg4716

8. Schembl18577306

9. Schembl23143248

10. Gtpl11617

11. Ex-a5697

12. Bdbm50554340

13. Compound 9 [pmid: 33078933]

14. Hy-137464a

15. Cs-0146704

16. 3-[4-[(2s,5s)-5-[(4-chlorophenyl)methyl]-2-methylmorpholin-4-yl]piperidin-1-yl]-1h-1,2,4-triazol-5-amine

17. 5-[4-[(2~{s},5~{s})-5-[(4-chlorophenyl)methyl]-2-methyl-morpholin-4-yl]piperidin-1-yl]-1~{h}-1,2,4-triazol-3-amine

18. Qgb

2.4 Create Date

2017-04-22

3 Chemical and Physical Properties

Molecular Formula	C₁₉H₂₇ClN₆O
Molecular Weight	390.9 g/mol
XLogP3	3.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Exact Mass	390.1934872 g/mol
Monoisotopic Mass	390.1934872 g/mol
Topological Polar Surface Area	83.3 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	469
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1