1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[5-[4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]acetamide

2.1.2 InChI

InChI=1S/C17H21N5O3S/c1-11(13-3-4-14-15(9-13)25-10-24-14)21-5-7-22(8-6-21)17-20-19-16(26-17)18-12(2)23/h3-4,9,11H,5-8,10H2,1-2H3,(H,18,19,23)/t11-/m0/s1

2.1.3 InChI Key

PLUUAFJXXNCXSD-NSHDSACASA-N

2.1.4 Canonical SMILES

CC(C1=CC2=C(C=C1)OCO2)N3CCN(CC3)C4=NN=C(S4)NC(=O)C

2.1.5 Isomeric SMILES

C[C@@H](C1=CC2=C(C=C1)OCO2)N3CCN(CC3)C4=NN=C(S4)NC(=O)C

2.2 Other Identifiers

2.2.1 UNII

E9QIS63WUM

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Asn90

2. Asn-90

3. Schembl17541655

4. Bdbm508588

5. Glxc-25525

6. Ex-a7300

7. Us11046712, No 68

8. Us11046712, No 69

9. (r)n-(5-(4-(1-(benzordin,31dioxol-5-yl)ethyl)piperazin-1-yl)-1,3,4-thiadiazol-2-yl)acetamide And (s)n-(5-(4-(1-(benzofdlh,31dioxol-5-yl)ethyl)piperazin-1-yl)-1,3,4-thiadiazol-2-yl)acetamide

10. (s)-n-(5-(4-(1-(benzo(d)(1,3)dioxol-5-yl)ethyl)piperazin-1-yl)-1,3,4-thia-diazol-2-yl)acetamide

11. 1884154-02-2

12. Acetamide, N-(5-(4-((1s)-1-(1,3-benzodioxol-5-yl)ethyl)-1-piperazinyl)-1,3,4-thiadiazol-2-yl)-

13. N-[5-[4-[(1s)-1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]acetamide

2.4 Create Date

2016-04-09

3 Chemical and Physical Properties

Molecular Formula	C₁₇H₂₁N₅O₃S
Molecular Weight	375.4 g/mol
XLogP3	1.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	4
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	108
Heavy Atom Count	26
Formal Charge	0
Complexity	505
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

ASN90

ASN90

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