2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[4-[3-[(4-pentylphenyl)sulfanylamino]phenyl]-1,3-thiazol-2-yl]acetamide

C28H37N5O2S2 — CID 168950436

About 2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[4-[3-[(4-pentylphenyl)sulfanylamino]phenyl]-1,3-thiazol-2-yl]acetamide

2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[4-[3-[(4-pentylphenyl)sulfanylamino]phenyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 168950436) has the molecular formula C28H37N5O2S2 and a molecular weight of 539.77 g/mol. Its IUPAC name is 2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[4-[3-[(4-pentylphenyl)sulfanylamino]phenyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[4-[3-[(4-pentylphenyl)sulfanylamino]phenyl]-1,3-thiazol-2-yl]acetamide
• PubChem CID: 168950436
• Molecular Formula: C28H37N5O2S2
• Molecular Weight: 539.77 g/mol
• Exact Mass: 539.24
• IUPAC Name: 2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[4-[3-[(4-pentylphenyl)sulfanylamino]phenyl]-1,3-thiazol-2-yl]acetamide
• SMILES: CCCCCc1ccc(SNc2cccc(-c3csc(NC(=O)CN4CCN(CCO)CC4)n3)c2)cc1
• InChI: InChI=1S/C28H37N5O2S2/c1-2-3-4-6-22-9-11-25(12-10-22)37-31-24-8-5-7-23(19-24)26-21-36-28(29-26)30-27(35)20-33-15-13-32(14-16-33)17-18-34/h5,7-12,19,21,31,34H,2-4,6,13-18,20H2,1H3,(H,29,30,35)
• InChIKey: XYQHRVLPSPWGMD-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 80.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.77
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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 2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[4-[3-[(4-pentylphenyl)sulfanylamino]phenyl]-1,3-thiazol-2-yl]acetamide?

The IUPAC name of 2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[4-[3-[(4-pentylphenyl)sulfanylamino]phenyl]-1,3-thiazol-2-yl]acetamide (CID 168950436) is 2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[4-[3-[(4-pentylphenyl)sulfanylamino]phenyl]-1,3-thiazol-2-yl]acetamide.

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

The canonical SMILES for 2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[4-[3-[(4-pentylphenyl)sulfanylamino]phenyl]-1,3-thiazol-2-yl]acetamide is CCCCCc1ccc(SNc2cccc(-c3csc(NC(=O)CN4CCN(CCO)CC4)n3)c2)cc1.

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

The InChIKey is XYQHRVLPSPWGMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O2S2/c1-2-3-4-6-22-9-11-25(12-10-22)37-31-24-8-5-7-23(19-24)26-21-36-28(29-26)30-27(35)20-33-15-13-32(14-16-33)17-18-34/h5,7-12,19,21,31,34H,2-4,6,13-18,20H2,1H3,(H,29,30,35).

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

2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[4-[3-[(4-pentylphenyl)sulfanylamino]phenyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 539.77 g/mol, XLogP of 5.21, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[4-[3-[(4-pentylphenyl)sulfanylamino]phenyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 168950436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).