6-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[4-[3-[(4-pentylphenyl)sulfamoyl]phenyl]-1,3-thiazol-2-yl]hexanamide

C32H45N5O4S2 — CID 176652779

About 6-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[4-[3-[(4-pentylphenyl)sulfamoyl]phenyl]-1,3-thiazol-2-yl]hexanamide

6-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[4-[3-[(4-pentylphenyl)sulfamoyl]phenyl]-1,3-thiazol-2-yl]hexanamide (PubChem CID 176652779) has the molecular formula C32H45N5O4S2 and a molecular weight of 627.88 g/mol. Its IUPAC name is 6-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[4-[3-[(4-pentylphenyl)sulfamoyl]phenyl]-1,3-thiazol-2-yl]hexanamide.

Molecular Properties

• Compound Name: 6-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[4-[3-[(4-pentylphenyl)sulfamoyl]phenyl]-1,3-thiazol-2-yl]hexanamide
• PubChem CID: 176652779
• Molecular Formula: C32H45N5O4S2
• Molecular Weight: 627.88 g/mol
• Exact Mass: 627.29
• IUPAC Name: 6-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[4-[3-[(4-pentylphenyl)sulfamoyl]phenyl]-1,3-thiazol-2-yl]hexanamide
• SMILES: CCCCCc1ccc(NS(=O)(=O)c2cccc(-c3csc(NC(=O)CCCCCN4CCN(CCO)CC4)n3)c2)cc1
• InChI: InChI=1S/C32H45N5O4S2/c1-2-3-5-9-26-13-15-28(16-14-26)35-43(40,41)29-11-8-10-27(24-29)30-25-42-32(33-30)34-31(39)12-6-4-7-17-36-18-20-37(21-19-36)22-23-38/h8,10-11,13-16,24-25,35,38H,2-7,9,12,17-23H2,1H3,(H,33,34,39)
• InChIKey: OGBVKQAPNYIQIW-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 114.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.88
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[4-[3-[(4-pentylphenyl)sulfamoyl]phenyl]-1,3-thiazol-2-yl]hexanamide?

The IUPAC name of 6-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[4-[3-[(4-pentylphenyl)sulfamoyl]phenyl]-1,3-thiazol-2-yl]hexanamide (CID 176652779) is 6-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[4-[3-[(4-pentylphenyl)sulfamoyl]phenyl]-1,3-thiazol-2-yl]hexanamide.

What is the SMILES notation for 6-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[4-[3-[(4-pentylphenyl)sulfamoyl]phenyl]-1,3-thiazol-2-yl]hexanamide?

The canonical SMILES for 6-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[4-[3-[(4-pentylphenyl)sulfamoyl]phenyl]-1,3-thiazol-2-yl]hexanamide is CCCCCc1ccc(NS(=O)(=O)c2cccc(-c3csc(NC(=O)CCCCCN4CCN(CCO)CC4)n3)c2)cc1.

What is the InChIKey of 6-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[4-[3-[(4-pentylphenyl)sulfamoyl]phenyl]-1,3-thiazol-2-yl]hexanamide?

The InChIKey is OGBVKQAPNYIQIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45N5O4S2/c1-2-3-5-9-26-13-15-28(16-14-26)35-43(40,41)29-11-8-10-27(24-29)30-25-42-32(33-30)34-31(39)12-6-4-7-17-36-18-20-37(21-19-36)22-23-38/h8,10-11,13-16,24-25,35,38H,2-7,9,12,17-23H2,1H3,(H,33,34,39).

What are the key properties of 6-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[4-[3-[(4-pentylphenyl)sulfamoyl]phenyl]-1,3-thiazol-2-yl]hexanamide?

6-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[4-[3-[(4-pentylphenyl)sulfamoyl]phenyl]-1,3-thiazol-2-yl]hexanamide has a molecular weight of 627.88 g/mol, XLogP of 5.45, 17 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[4-[3-[(4-pentylphenyl)sulfamoyl]phenyl]-1,3-thiazol-2-yl]hexanamide is sourced from PubChem (CID 176652779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).