1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-(aminomethyl)-1-[5-(2-methoxy-6-propan-2-ylpyridin-3-yl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidin-4-ol

2.1.2 InChI

InChI=1S/C19H26N6O2S/c1-12(2)14-5-4-13(16(22-14)27-3)15-10-21-17-25(15)23-18(28-17)24-8-6-19(26,11-20)7-9-24/h4-5,10,12,26H,6-9,11,20H2,1-3H3

2.1.3 InChI Key

JYHSRMKXBAPFST-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(C)C1=NC(=C(C=C1)C2=CN=C3N2N=C(S3)N4CCC(CC4)(CN)O)OC

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Ine963

2. 2640567-43-5

3. Nvp-ine963

4. Schembl23244954

5. Gtpl11929

6. Ex-a6148

7. At32520

8. Mmv1582617

9. Ac-36992

10. Hy-145964

11. Cs-0438781

12. 4-(aminomethyl)-1-(5-(6-isopropyl-2-methoxypyridin-3-yl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl)piperidin-4-ol

13. 4-(aminomethyl)-1-{5-[2-methoxy-6-(propan-2-yl)pyridin-3-yl]imidazo[2,1-b][1,3,4]thiadiazol-2-yl}piperidin-4-ol

2.3 Create Date

2021-08-21

3 Chemical and Physical Properties

Molecular Formula	C₁₉H₂₆N₆O₂S
Molecular Weight	402.5 g/mol
XLogP3	2.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	5
Exact Mass	402.18379527 g/mol
Monoisotopic Mass	402.18379527 g/mol
Topological Polar Surface Area	130 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	533
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

INE963