3-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide

C21H18N4OS2 — CID 21233199

About 3-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide

3-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide (PubChem CID 21233199) has the molecular formula C21H18N4OS2 and a molecular weight of 406.54 g/mol. Its IUPAC name is 3-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide.

Molecular Properties

• Compound Name: 3-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
• PubChem CID: 21233199
• Molecular Formula: C21H18N4OS2
• Molecular Weight: 406.54 g/mol
• Exact Mass: 406.09
• IUPAC Name: 3-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
• SMILES: N#Cc1cc2c(nc1SCCC(=O)Nc1nc(-c3ccccc3)cs1)CCC2
• InChI: InChI=1S/C21H18N4OS2/c22-12-16-11-15-7-4-8-17(15)23-20(16)27-10-9-19(26)25-21-24-18(13-28-21)14-5-2-1-3-6-14/h1-3,5-6,11,13H,4,7-10H2,(H,24,25,26)
• InChIKey: UBNOHGNNXSHFPB-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 78.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.54
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide?

The IUPAC name of 3-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide (CID 21233199) is 3-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide.

What is the SMILES notation for 3-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide?

The canonical SMILES for 3-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide is N#Cc1cc2c(nc1SCCC(=O)Nc1nc(-c3ccccc3)cs1)CCC2.

What is the InChIKey of 3-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide?

The InChIKey is UBNOHGNNXSHFPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4OS2/c22-12-16-11-15-7-4-8-17(15)23-20(16)27-10-9-19(26)25-21-24-18(13-28-21)14-5-2-1-3-6-14/h1-3,5-6,11,13H,4,7-10H2,(H,24,25,26).

What are the key properties of 3-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide?

3-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide has a molecular weight of 406.54 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 21233199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).