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

C26H33N3O2S — CID 3765066

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

N-(cyclohexylmethyl)-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide (PubChem CID 3765066) has the molecular formula C26H33N3O2S and a molecular weight of 451.64 g/mol. Its IUPAC name is N-(cyclohexylmethyl)-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: N-(cyclohexylmethyl)-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
• PubChem CID: 3765066
• Molecular Formula: C26H33N3O2S
• Molecular Weight: 451.64 g/mol
• Exact Mass: 451.23
• IUPAC Name: N-(cyclohexylmethyl)-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)NCC3CCCCC3)c2C)cc1
• InChI: InChI=1S/C26H33N3O2S/c1-18-23(26(30)27-16-21-7-5-4-6-8-21)15-25(24-17-32-19(2)28-24)29(18)14-13-20-9-11-22(31-3)12-10-20/h9-12,15,17,21H,4-8,13-14,16H2,1-3H3,(H,27,30)
• InChIKey: YSCQWWPQQFMABE-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.64
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-(cyclohexylmethyl)-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide (CID 3765066) is N-(cyclohexylmethyl)-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-(cyclohexylmethyl)-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide?

The canonical SMILES for N-(cyclohexylmethyl)-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)NCC3CCCCC3)c2C)cc1.

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

The InChIKey is YSCQWWPQQFMABE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O2S/c1-18-23(26(30)27-16-21-7-5-4-6-8-21)15-25(24-17-32-19(2)28-24)29(18)14-13-20-9-11-22(31-3)12-10-20/h9-12,15,17,21H,4-8,13-14,16H2,1-3H3,(H,27,30).

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

N-(cyclohexylmethyl)-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide has a molecular weight of 451.64 g/mol, XLogP of 5.79, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(cyclohexylmethyl)-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide is sourced from PubChem (CID 3765066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).