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

C26H33N3O2S — CID 58740176

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

N-butan-2-yl-1-cyclohexyl-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide (PubChem CID 58740176) has the molecular formula C26H33N3O2S and a molecular weight of 451.64 g/mol. Its IUPAC name is N-butan-2-yl-1-cyclohexyl-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide.

Molecular Properties

• Compound Name: N-butan-2-yl-1-cyclohexyl-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide
• PubChem CID: 58740176
• Molecular Formula: C26H33N3O2S
• Molecular Weight: 451.64 g/mol
• Exact Mass: 451.23
• IUPAC Name: N-butan-2-yl-1-cyclohexyl-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide
• SMILES: CCC(C)NC(=O)c1cc(-c2csc(-c3ccc(OC)cc3)n2)n(C2CCCCC2)c1C
• InChI: InChI=1S/C26H33N3O2S/c1-5-17(2)27-25(30)22-15-24(29(18(22)3)20-9-7-6-8-10-20)23-16-32-26(28-23)19-11-13-21(31-4)14-12-19/h11-17,20H,5-10H2,1-4H3,(H,27,30)
• InChIKey: OOWKSELENFCNQJ-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.64
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-1-cyclohexyl-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide?

The IUPAC name of N-butan-2-yl-1-cyclohexyl-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide (CID 58740176) is N-butan-2-yl-1-cyclohexyl-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide.

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

The canonical SMILES for N-butan-2-yl-1-cyclohexyl-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide is CCC(C)NC(=O)c1cc(-c2csc(-c3ccc(OC)cc3)n2)n(C2CCCCC2)c1C.

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

The InChIKey is OOWKSELENFCNQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O2S/c1-5-17(2)27-25(30)22-15-24(29(18(22)3)20-9-7-6-8-10-20)23-16-32-26(28-23)19-11-13-21(31-4)14-12-19/h11-17,20H,5-10H2,1-4H3,(H,27,30).

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

N-butan-2-yl-1-cyclohexyl-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide has a molecular weight of 451.64 g/mol, XLogP of 6.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-butan-2-yl-1-cyclohexyl-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide is sourced from PubChem (CID 58740176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).