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

C33H37N3O3S — CID 5158392

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

N-[2-(cyclohexen-1-yl)ethyl]-1-[2-(4-methoxyphenyl)ethyl]-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide (PubChem CID 5158392) has the molecular formula C33H37N3O3S and a molecular weight of 555.74 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-1-[2-(4-methoxyphenyl)ethyl]-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-(cyclohexen-1-yl)ethyl]-1-[2-(4-methoxyphenyl)ethyl]-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide
• PubChem CID: 5158392
• Molecular Formula: C33H37N3O3S
• Molecular Weight: 555.74 g/mol
• Exact Mass: 555.26
• IUPAC Name: N-[2-(cyclohexen-1-yl)ethyl]-1-[2-(4-methoxyphenyl)ethyl]-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide
• SMILES: COc1ccc(CCn2c(-c3csc(-c4ccc(OC)cc4)n3)cc(C(=O)NCCC3=CCCCC3)c2C)cc1
• InChI: InChI=1S/C33H37N3O3S/c1-23-29(32(37)34-19-17-24-7-5-4-6-8-24)21-31(36(23)20-18-25-9-13-27(38-2)14-10-25)30-22-40-33(35-30)26-11-15-28(39-3)16-12-26/h7,9-16,21-22H,4-6,8,17-20H2,1-3H3,(H,34,37)
• InChIKey: JHFKCZOBEWTZLS-UHFFFAOYSA-N
• XLogP: 7.47
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.74
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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]-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide?

The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-1-[2-(4-methoxyphenyl)ethyl]-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide (CID 5158392) is N-[2-(cyclohexen-1-yl)ethyl]-1-[2-(4-methoxyphenyl)ethyl]-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide.

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

The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-1-[2-(4-methoxyphenyl)ethyl]-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide is COc1ccc(CCn2c(-c3csc(-c4ccc(OC)cc4)n3)cc(C(=O)NCCC3=CCCCC3)c2C)cc1.

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

The InChIKey is JHFKCZOBEWTZLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N3O3S/c1-23-29(32(37)34-19-17-24-7-5-4-6-8-24)21-31(36(23)20-18-25-9-13-27(38-2)14-10-25)30-22-40-33(35-30)26-11-15-28(39-3)16-12-26/h7,9-16,21-22H,4-6,8,17-20H2,1-3H3,(H,34,37).

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

N-[2-(cyclohexen-1-yl)ethyl]-1-[2-(4-methoxyphenyl)ethyl]-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide has a molecular weight of 555.74 g/mol, XLogP of 7.47, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(cyclohexen-1-yl)ethyl]-1-[2-(4-methoxyphenyl)ethyl]-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide is sourced from PubChem (CID 5158392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).