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

C28H32N5O4S2+ — CID 123688201

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

3-cyclopentyl-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-[4-(2-pyridin-1-ium-1-ylethylsulfamoyl)phenyl]propanamide (PubChem CID 123688201) has the molecular formula C28H32N5O4S2+ and a molecular weight of 566.73 g/mol. Its IUPAC name is 3-cyclopentyl-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-[4-(2-pyridin-1-ium-1-ylethylsulfamoyl)phenyl]propanamide.

Molecular Properties

• Compound Name: 3-cyclopentyl-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-[4-(2-pyridin-1-ium-1-ylethylsulfamoyl)phenyl]propanamide
• PubChem CID: 123688201
• Molecular Formula: C28H32N5O4S2+
• Molecular Weight: 566.73 g/mol
• Exact Mass: 566.19
• IUPAC Name: 3-cyclopentyl-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-[4-(2-pyridin-1-ium-1-ylethylsulfamoyl)phenyl]propanamide
• SMILES: COc1ccc2nc(NC(=O)C(CC3CCCC3)c3ccc(S(=O)(=O)NCC[n+]4ccccc4)cc3)sc2n1
• InChI: InChI=1S/C28H31N5O4S2/c1-37-25-14-13-24-27(31-25)38-28(30-24)32-26(34)23(19-20-7-3-4-8-20)21-9-11-22(12-10-21)39(35,36)29-15-18-33-16-5-2-6-17-33/h2,5-6,9-14,16-17,20,23,29H,3-4,7-8,15,18-19H2,1H3/p+1
• InChIKey: XCOPLFLSIFYCDS-UHFFFAOYSA-O
• XLogP: 4.27
• TPSA: 114.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.73
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-cyclopentyl-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-[4-(2-pyridin-1-ium-1-ylethylsulfamoyl)phenyl]propanamide (CID 123688201) is 3-cyclopentyl-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-[4-(2-pyridin-1-ium-1-ylethylsulfamoyl)phenyl]propanamide.

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

The canonical SMILES for 3-cyclopentyl-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-[4-(2-pyridin-1-ium-1-ylethylsulfamoyl)phenyl]propanamide is COc1ccc2nc(NC(=O)C(CC3CCCC3)c3ccc(S(=O)(=O)NCC[n+]4ccccc4)cc3)sc2n1.

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

The InChIKey is XCOPLFLSIFYCDS-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H31N5O4S2/c1-37-25-14-13-24-27(31-25)38-28(30-24)32-26(34)23(19-20-7-3-4-8-20)21-9-11-22(12-10-21)39(35,36)29-15-18-33-16-5-2-6-17-33/h2,5-6,9-14,16-17,20,23,29H,3-4,7-8,15,18-19H2,1H3/p+1.

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

3-cyclopentyl-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-[4-(2-pyridin-1-ium-1-ylethylsulfamoyl)phenyl]propanamide has a molecular weight of 566.73 g/mol, XLogP of 4.27, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclopentyl-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-[4-(2-pyridin-1-ium-1-ylethylsulfamoyl)phenyl]propanamide is sourced from PubChem (CID 123688201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).