2-[4-[benzyl(fluoro)sulfamoyl]phenyl]-3-cyclopentyl-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)propanamide

C28H29FN4O4S2 — CID 87236348

About 2-[4-[benzyl(fluoro)sulfamoyl]phenyl]-3-cyclopentyl-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)propanamide

2-[4-[benzyl(fluoro)sulfamoyl]phenyl]-3-cyclopentyl-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)propanamide (PubChem CID 87236348) has the molecular formula C28H29FN4O4S2 and a molecular weight of 568.70 g/mol. Its IUPAC name is 2-[4-[benzyl(fluoro)sulfamoyl]phenyl]-3-cyclopentyl-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)propanamide.

Molecular Properties

• Compound Name: 2-[4-[benzyl(fluoro)sulfamoyl]phenyl]-3-cyclopentyl-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)propanamide
• PubChem CID: 87236348
• Molecular Formula: C28H29FN4O4S2
• Molecular Weight: 568.70 g/mol
• Exact Mass: 568.16
• IUPAC Name: 2-[4-[benzyl(fluoro)sulfamoyl]phenyl]-3-cyclopentyl-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)propanamide
• SMILES: COc1ccc2nc(NC(=O)C(CC3CCCC3)c3ccc(S(=O)(=O)N(F)Cc4ccccc4)cc3)sc2n1
• InChI: InChI=1S/C28H29FN4O4S2/c1-37-25-16-15-24-27(31-25)38-28(30-24)32-26(34)23(17-19-7-5-6-8-19)21-11-13-22(14-12-21)39(35,36)33(29)18-20-9-3-2-4-10-20/h2-4,9-16,19,23H,5-8,17-18H2,1H3,(H,30,32,34)
• InChIKey: AQNXQTIVUCQBGS-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 101.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.70
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[benzyl(fluoro)sulfamoyl]phenyl]-3-cyclopentyl-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)propanamide?

The IUPAC name of 2-[4-[benzyl(fluoro)sulfamoyl]phenyl]-3-cyclopentyl-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)propanamide (CID 87236348) is 2-[4-[benzyl(fluoro)sulfamoyl]phenyl]-3-cyclopentyl-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)propanamide.

What is the SMILES notation for 2-[4-[benzyl(fluoro)sulfamoyl]phenyl]-3-cyclopentyl-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)propanamide?

The canonical SMILES for 2-[4-[benzyl(fluoro)sulfamoyl]phenyl]-3-cyclopentyl-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)propanamide is COc1ccc2nc(NC(=O)C(CC3CCCC3)c3ccc(S(=O)(=O)N(F)Cc4ccccc4)cc3)sc2n1.

What is the InChIKey of 2-[4-[benzyl(fluoro)sulfamoyl]phenyl]-3-cyclopentyl-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)propanamide?

The InChIKey is AQNXQTIVUCQBGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN4O4S2/c1-37-25-16-15-24-27(31-25)38-28(30-24)32-26(34)23(17-19-7-5-6-8-19)21-11-13-22(14-12-21)39(35,36)33(29)18-20-9-3-2-4-10-20/h2-4,9-16,19,23H,5-8,17-18H2,1H3,(H,30,32,34).

What are the key properties of 2-[4-[benzyl(fluoro)sulfamoyl]phenyl]-3-cyclopentyl-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)propanamide?

2-[4-[benzyl(fluoro)sulfamoyl]phenyl]-3-cyclopentyl-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)propanamide has a molecular weight of 568.70 g/mol, XLogP of 6.08, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[benzyl(fluoro)sulfamoyl]phenyl]-3-cyclopentyl-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)propanamide is sourced from PubChem (CID 87236348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).