6-(4-methylpiperazin-1-yl)-N-[4-[3-[(4-pentylphenyl)sulfanylamino]phenyl]-1,3-thiazol-2-yl]hexanamide

C31H43N5OS2 — CID 168950451

About 6-(4-methylpiperazin-1-yl)-N-[4-[3-[(4-pentylphenyl)sulfanylamino]phenyl]-1,3-thiazol-2-yl]hexanamide

6-(4-methylpiperazin-1-yl)-N-[4-[3-[(4-pentylphenyl)sulfanylamino]phenyl]-1,3-thiazol-2-yl]hexanamide (PubChem CID 168950451) has the molecular formula C31H43N5OS2 and a molecular weight of 565.85 g/mol. Its IUPAC name is 6-(4-methylpiperazin-1-yl)-N-[4-[3-[(4-pentylphenyl)sulfanylamino]phenyl]-1,3-thiazol-2-yl]hexanamide.

Molecular Properties

• Compound Name: 6-(4-methylpiperazin-1-yl)-N-[4-[3-[(4-pentylphenyl)sulfanylamino]phenyl]-1,3-thiazol-2-yl]hexanamide
• PubChem CID: 168950451
• Molecular Formula: C31H43N5OS2
• Molecular Weight: 565.85 g/mol
• Exact Mass: 565.29
• IUPAC Name: 6-(4-methylpiperazin-1-yl)-N-[4-[3-[(4-pentylphenyl)sulfanylamino]phenyl]-1,3-thiazol-2-yl]hexanamide
• SMILES: CCCCCc1ccc(SNc2cccc(-c3csc(NC(=O)CCCCCN4CCN(C)CC4)n3)c2)cc1
• InChI: InChI=1S/C31H43N5OS2/c1-3-4-6-10-25-14-16-28(17-15-25)39-34-27-12-9-11-26(23-27)29-24-38-31(32-29)33-30(37)13-7-5-8-18-36-21-19-35(2)20-22-36/h9,11-12,14-17,23-24,34H,3-8,10,13,18-22H2,1-2H3,(H,32,33,37)
• InChIKey: KWAKRIGPRPBTQN-UHFFFAOYSA-N
• XLogP: 7.41
• TPSA: 60.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.85
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-(4-methylpiperazin-1-yl)-N-[4-[3-[(4-pentylphenyl)sulfanylamino]phenyl]-1,3-thiazol-2-yl]hexanamide (CID 168950451) is 6-(4-methylpiperazin-1-yl)-N-[4-[3-[(4-pentylphenyl)sulfanylamino]phenyl]-1,3-thiazol-2-yl]hexanamide.

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

The canonical SMILES for 6-(4-methylpiperazin-1-yl)-N-[4-[3-[(4-pentylphenyl)sulfanylamino]phenyl]-1,3-thiazol-2-yl]hexanamide is CCCCCc1ccc(SNc2cccc(-c3csc(NC(=O)CCCCCN4CCN(C)CC4)n3)c2)cc1.

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

The InChIKey is KWAKRIGPRPBTQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N5OS2/c1-3-4-6-10-25-14-16-28(17-15-25)39-34-27-12-9-11-26(23-27)29-24-38-31(32-29)33-30(37)13-7-5-8-18-36-21-19-35(2)20-22-36/h9,11-12,14-17,23-24,34H,3-8,10,13,18-22H2,1-2H3,(H,32,33,37).

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

6-(4-methylpiperazin-1-yl)-N-[4-[3-[(4-pentylphenyl)sulfanylamino]phenyl]-1,3-thiazol-2-yl]hexanamide has a molecular weight of 565.85 g/mol, XLogP of 7.41, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-methylpiperazin-1-yl)-N-[4-[3-[(4-pentylphenyl)sulfanylamino]phenyl]-1,3-thiazol-2-yl]hexanamide is sourced from PubChem (CID 168950451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).