2-[(1S,5R)-8-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]methyl]pyridine-3-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]acetonitrile

C24H25N5OS2 — CID 153081175

About 2-[(1S,5R)-8-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]methyl]pyridine-3-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]acetonitrile

2-[(1S,5R)-8-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]methyl]pyridine-3-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]acetonitrile (PubChem CID 153081175) has the molecular formula C24H25N5OS2 and a molecular weight of 463.63 g/mol. Its IUPAC name is 2-[(1S,5R)-8-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]methyl]pyridine-3-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(1S,5R)-8-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]methyl]pyridine-3-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]acetonitrile
• PubChem CID: 153081175
• Molecular Formula: C24H25N5OS2
• Molecular Weight: 463.63 g/mol
• Exact Mass: 463.15
• IUPAC Name: 2-[(1S,5R)-8-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]methyl]pyridine-3-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]acetonitrile
• SMILES: Cc1nc(C)c(-c2csc(Cc3ccc(C(=O)N4[C@@H]5CC[C@H]4CC(CC#N)C5)cn3)n2)s1
• InChI: InChI=1S/C24H25N5OS2/c1-14-23(32-15(2)27-14)21-13-31-22(28-21)11-18-4-3-17(12-26-18)24(30)29-19-5-6-20(29)10-16(9-19)7-8-25/h3-4,12-13,16,19-20H,5-7,9-11H2,1-2H3/t16?,19-,20+
• InChIKey: VNHLARSNONIJGI-XGSMCBPESA-N
• XLogP: 5.17
• TPSA: 82.77 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.63
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5R)-8-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]methyl]pyridine-3-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]acetonitrile?

The IUPAC name of 2-[(1S,5R)-8-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]methyl]pyridine-3-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]acetonitrile (CID 153081175) is 2-[(1S,5R)-8-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]methyl]pyridine-3-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]acetonitrile.

What is the SMILES notation for 2-[(1S,5R)-8-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]methyl]pyridine-3-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]acetonitrile?

The canonical SMILES for 2-[(1S,5R)-8-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]methyl]pyridine-3-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]acetonitrile is Cc1nc(C)c(-c2csc(Cc3ccc(C(=O)N4[C@@H]5CC[C@H]4CC(CC#N)C5)cn3)n2)s1.

What is the InChIKey of 2-[(1S,5R)-8-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]methyl]pyridine-3-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]acetonitrile?

The InChIKey is VNHLARSNONIJGI-XGSMCBPESA-N. The full InChI is InChI=1S/C24H25N5OS2/c1-14-23(32-15(2)27-14)21-13-31-22(28-21)11-18-4-3-17(12-26-18)24(30)29-19-5-6-20(29)10-16(9-19)7-8-25/h3-4,12-13,16,19-20H,5-7,9-11H2,1-2H3/t16?,19-,20+.

What are the key properties of 2-[(1S,5R)-8-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]methyl]pyridine-3-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]acetonitrile?

2-[(1S,5R)-8-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]methyl]pyridine-3-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]acetonitrile has a molecular weight of 463.63 g/mol, XLogP of 5.17, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,5R)-8-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]methyl]pyridine-3-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]acetonitrile is sourced from PubChem (CID 153081175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).