N-[2-(cyclohexen-1-yl)ethyl]-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide

C27H33N3O2S — CID 5158390

About N-[2-(cyclohexen-1-yl)ethyl]-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide

N-[2-(cyclohexen-1-yl)ethyl]-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide (PubChem CID 5158390) has the molecular formula C27H33N3O2S and a molecular weight of 463.65 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-(cyclohexen-1-yl)ethyl]-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
• PubChem CID: 5158390
• Molecular Formula: C27H33N3O2S
• Molecular Weight: 463.65 g/mol
• Exact Mass: 463.23
• IUPAC Name: N-[2-(cyclohexen-1-yl)ethyl]-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
• SMILES: COc1ccc(CCn2c(-c3csc(C)n3)cc(C(=O)NCCC3=CCCCC3)c2C)cc1
• InChI: InChI=1S/C27H33N3O2S/c1-19-24(27(31)28-15-13-21-7-5-4-6-8-21)17-26(25-18-33-20(2)29-25)30(19)16-14-22-9-11-23(32-3)12-10-22/h7,9-12,17-18H,4-6,8,13-16H2,1-3H3,(H,28,31)
• InChIKey: FBMRUNCFVDRJTQ-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.65
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide?

The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide (CID 5158390) is N-[2-(cyclohexen-1-yl)ethyl]-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide.

What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide?

The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide is COc1ccc(CCn2c(-c3csc(C)n3)cc(C(=O)NCCC3=CCCCC3)c2C)cc1.

What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide?

The InChIKey is FBMRUNCFVDRJTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O2S/c1-19-24(27(31)28-15-13-21-7-5-4-6-8-21)17-26(25-18-33-20(2)29-25)30(19)16-14-22-9-11-23(32-3)12-10-22/h7,9-12,17-18H,4-6,8,13-16H2,1-3H3,(H,28,31).

What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide?

N-[2-(cyclohexen-1-yl)ethyl]-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide has a molecular weight of 463.65 g/mol, XLogP of 6.10, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(cyclohexen-1-yl)ethyl]-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide is sourced from PubChem (CID 5158390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).