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

C35H41N3O5S — CID 3707554

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

N-[2-(cyclohexen-1-yl)ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide (PubChem CID 3707554) has the molecular formula C35H41N3O5S and a molecular weight of 615.80 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-(cyclohexen-1-yl)ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide
• PubChem CID: 3707554
• Molecular Formula: C35H41N3O5S
• Molecular Weight: 615.80 g/mol
• Exact Mass: 615.28
• IUPAC Name: N-[2-(cyclohexen-1-yl)ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide
• SMILES: COc1ccc(OCc2nc(-c3cc(C(=O)NCCC4=CCCCC4)c(C)n3CCc3ccc(OC)c(OC)c3)cs2)cc1
• InChI: InChI=1S/C35H41N3O5S/c1-24-29(35(39)36-18-16-25-8-6-5-7-9-25)21-31(38(24)19-17-26-10-15-32(41-3)33(20-26)42-4)30-23-44-34(37-30)22-43-28-13-11-27(40-2)12-14-28/h8,10-15,20-21,23H,5-7,9,16-19,22H2,1-4H3,(H,36,39)
• InChIKey: KPWPJPJCYOVWKG-UHFFFAOYSA-N
• XLogP: 7.39
• TPSA: 83.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.80
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-(3,4-dimethoxyphenyl)ethyl]-5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide?

The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide (CID 3707554) is N-[2-(cyclohexen-1-yl)ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide.

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

The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide is COc1ccc(OCc2nc(-c3cc(C(=O)NCCC4=CCCCC4)c(C)n3CCc3ccc(OC)c(OC)c3)cs2)cc1.

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

The InChIKey is KPWPJPJCYOVWKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N3O5S/c1-24-29(35(39)36-18-16-25-8-6-5-7-9-25)21-31(38(24)19-17-26-10-15-32(41-3)33(20-26)42-4)30-23-44-34(37-30)22-43-28-13-11-27(40-2)12-14-28/h8,10-15,20-21,23H,5-7,9,16-19,22H2,1-4H3,(H,36,39).

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

N-[2-(cyclohexen-1-yl)ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide has a molecular weight of 615.80 g/mol, XLogP of 7.39, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(cyclohexen-1-yl)ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide is sourced from PubChem (CID 3707554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).