2-[4-[(1-cyclohexa-1,5-dien-1-yl-2-pyrrolidin-1-ylethyl)sulfamoyl]phenyl]-3-cyclopentyl-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)propanamide

C33H41N5O4S2 — CID 87419762

About 2-[4-[(1-cyclohexa-1,5-dien-1-yl-2-pyrrolidin-1-ylethyl)sulfamoyl]phenyl]-3-cyclopentyl-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)propanamide

2-[4-[(1-cyclohexa-1,5-dien-1-yl-2-pyrrolidin-1-ylethyl)sulfamoyl]phenyl]-3-cyclopentyl-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)propanamide (PubChem CID 87419762) has the molecular formula C33H41N5O4S2 and a molecular weight of 635.86 g/mol. Its IUPAC name is 2-[4-[(1-cyclohexa-1,5-dien-1-yl-2-pyrrolidin-1-ylethyl)sulfamoyl]phenyl]-3-cyclopentyl-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)propanamide.

Molecular Properties

• Compound Name: 2-[4-[(1-cyclohexa-1,5-dien-1-yl-2-pyrrolidin-1-ylethyl)sulfamoyl]phenyl]-3-cyclopentyl-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)propanamide
• PubChem CID: 87419762
• Molecular Formula: C33H41N5O4S2
• Molecular Weight: 635.86 g/mol
• Exact Mass: 635.26
• IUPAC Name: 2-[4-[(1-cyclohexa-1,5-dien-1-yl-2-pyrrolidin-1-ylethyl)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)NC(CN4CCCC4)C4=CCCC=C4)cc3)sc2n1
• InChI: InChI=1S/C33H41N5O4S2/c1-42-30-18-17-28-32(35-30)43-33(34-28)36-31(39)27(21-23-9-5-6-10-23)24-13-15-26(16-14-24)44(40,41)37-29(22-38-19-7-8-20-38)25-11-3-2-4-12-25/h3,11-18,23,27,29,37H,2,4-10,19-22H2,1H3,(H,34,36,39)
• InChIKey: SWCWJIBPNFYERM-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 113.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.86
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[4-[(1-cyclohexa-1,5-dien-1-yl-2-pyrrolidin-1-ylethyl)sulfamoyl]phenyl]-3-cyclopentyl-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)propanamide (CID 87419762) is 2-[4-[(1-cyclohexa-1,5-dien-1-yl-2-pyrrolidin-1-ylethyl)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-[(1-cyclohexa-1,5-dien-1-yl-2-pyrrolidin-1-ylethyl)sulfamoyl]phenyl]-3-cyclopentyl-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)propanamide?

The canonical SMILES for 2-[4-[(1-cyclohexa-1,5-dien-1-yl-2-pyrrolidin-1-ylethyl)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)NC(CN4CCCC4)C4=CCCC=C4)cc3)sc2n1.

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

The InChIKey is SWCWJIBPNFYERM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N5O4S2/c1-42-30-18-17-28-32(35-30)43-33(34-28)36-31(39)27(21-23-9-5-6-10-23)24-13-15-26(16-14-24)44(40,41)37-29(22-38-19-7-8-20-38)25-11-3-2-4-12-25/h3,11-18,23,27,29,37H,2,4-10,19-22H2,1H3,(H,34,36,39).

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

2-[4-[(1-cyclohexa-1,5-dien-1-yl-2-pyrrolidin-1-ylethyl)sulfamoyl]phenyl]-3-cyclopentyl-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)propanamide has a molecular weight of 635.86 g/mol, XLogP of 6.02, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(1-cyclohexa-1,5-dien-1-yl-2-pyrrolidin-1-ylethyl)sulfamoyl]phenyl]-3-cyclopentyl-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)propanamide is sourced from PubChem (CID 87419762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).