N-[4-(5-hexyl-2-methoxyphenyl)-1,3-thiazol-2-yl]-4-(2-pyrrolidin-1-ylethyl)piperazine-1-carboxamide

C27H41N5O2S — CID 59421414

About N-[4-(5-hexyl-2-methoxyphenyl)-1,3-thiazol-2-yl]-4-(2-pyrrolidin-1-ylethyl)piperazine-1-carboxamide

N-[4-(5-hexyl-2-methoxyphenyl)-1,3-thiazol-2-yl]-4-(2-pyrrolidin-1-ylethyl)piperazine-1-carboxamide (PubChem CID 59421414) has the molecular formula C27H41N5O2S and a molecular weight of 499.73 g/mol. Its IUPAC name is N-[4-(5-hexyl-2-methoxyphenyl)-1,3-thiazol-2-yl]-4-(2-pyrrolidin-1-ylethyl)piperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-[4-(5-hexyl-2-methoxyphenyl)-1,3-thiazol-2-yl]-4-(2-pyrrolidin-1-ylethyl)piperazine-1-carboxamide
• PubChem CID: 59421414
• Molecular Formula: C27H41N5O2S
• Molecular Weight: 499.73 g/mol
• Exact Mass: 499.30
• IUPAC Name: N-[4-(5-hexyl-2-methoxyphenyl)-1,3-thiazol-2-yl]-4-(2-pyrrolidin-1-ylethyl)piperazine-1-carboxamide
• SMILES: CCCCCCc1ccc(OC)c(-c2csc(NC(=O)N3CCN(CCN4CCCC4)CC3)n2)c1
• InChI: InChI=1S/C27H41N5O2S/c1-3-4-5-6-9-22-10-11-25(34-2)23(20-22)24-21-35-26(28-24)29-27(33)32-18-16-31(17-19-32)15-14-30-12-7-8-13-30/h10-11,20-21H,3-9,12-19H2,1-2H3,(H,28,29,33)
• InChIKey: NSYKYONHOXTEIR-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 60.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.73
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(5-hexyl-2-methoxyphenyl)-1,3-thiazol-2-yl]-4-(2-pyrrolidin-1-ylethyl)piperazine-1-carboxamide?

The IUPAC name of N-[4-(5-hexyl-2-methoxyphenyl)-1,3-thiazol-2-yl]-4-(2-pyrrolidin-1-ylethyl)piperazine-1-carboxamide (CID 59421414) is N-[4-(5-hexyl-2-methoxyphenyl)-1,3-thiazol-2-yl]-4-(2-pyrrolidin-1-ylethyl)piperazine-1-carboxamide.

What is the SMILES notation for N-[4-(5-hexyl-2-methoxyphenyl)-1,3-thiazol-2-yl]-4-(2-pyrrolidin-1-ylethyl)piperazine-1-carboxamide?

The canonical SMILES for N-[4-(5-hexyl-2-methoxyphenyl)-1,3-thiazol-2-yl]-4-(2-pyrrolidin-1-ylethyl)piperazine-1-carboxamide is CCCCCCc1ccc(OC)c(-c2csc(NC(=O)N3CCN(CCN4CCCC4)CC3)n2)c1.

What is the InChIKey of N-[4-(5-hexyl-2-methoxyphenyl)-1,3-thiazol-2-yl]-4-(2-pyrrolidin-1-ylethyl)piperazine-1-carboxamide?

The InChIKey is NSYKYONHOXTEIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N5O2S/c1-3-4-5-6-9-22-10-11-25(34-2)23(20-22)24-21-35-26(28-24)29-27(33)32-18-16-31(17-19-32)15-14-30-12-7-8-13-30/h10-11,20-21H,3-9,12-19H2,1-2H3,(H,28,29,33).

What are the key properties of N-[4-(5-hexyl-2-methoxyphenyl)-1,3-thiazol-2-yl]-4-(2-pyrrolidin-1-ylethyl)piperazine-1-carboxamide?

N-[4-(5-hexyl-2-methoxyphenyl)-1,3-thiazol-2-yl]-4-(2-pyrrolidin-1-ylethyl)piperazine-1-carboxamide has a molecular weight of 499.73 g/mol, XLogP of 5.19, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(5-hexyl-2-methoxyphenyl)-1,3-thiazol-2-yl]-4-(2-pyrrolidin-1-ylethyl)piperazine-1-carboxamide is sourced from PubChem (CID 59421414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).