N-(cyclohexylmethyl)-1-(furan-2-ylmethyl)-2-methyl-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide

C27H29N3O2S — CID 3679814

About N-(cyclohexylmethyl)-1-(furan-2-ylmethyl)-2-methyl-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide

N-(cyclohexylmethyl)-1-(furan-2-ylmethyl)-2-methyl-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide (PubChem CID 3679814) has the molecular formula C27H29N3O2S and a molecular weight of 459.62 g/mol. Its IUPAC name is N-(cyclohexylmethyl)-1-(furan-2-ylmethyl)-2-methyl-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: N-(cyclohexylmethyl)-1-(furan-2-ylmethyl)-2-methyl-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
• PubChem CID: 3679814
• Molecular Formula: C27H29N3O2S
• Molecular Weight: 459.62 g/mol
• Exact Mass: 459.20
• IUPAC Name: N-(cyclohexylmethyl)-1-(furan-2-ylmethyl)-2-methyl-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
• SMILES: Cc1c(C(=O)NCC2CCCCC2)cc(-c2csc(-c3ccccc3)n2)n1Cc1ccco1
• InChI: InChI=1S/C27H29N3O2S/c1-19-23(26(31)28-16-20-9-4-2-5-10-20)15-25(30(19)17-22-13-8-14-32-22)24-18-33-27(29-24)21-11-6-3-7-12-21/h3,6-8,11-15,18,20H,2,4-5,9-10,16-17H2,1H3,(H,28,31)
• InChIKey: BJXXKMCPGBVYQF-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 60.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.62
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(cyclohexylmethyl)-1-(furan-2-ylmethyl)-2-methyl-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide?

The IUPAC name of N-(cyclohexylmethyl)-1-(furan-2-ylmethyl)-2-methyl-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide (CID 3679814) is N-(cyclohexylmethyl)-1-(furan-2-ylmethyl)-2-methyl-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide.

What is the SMILES notation for N-(cyclohexylmethyl)-1-(furan-2-ylmethyl)-2-methyl-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide?

The canonical SMILES for N-(cyclohexylmethyl)-1-(furan-2-ylmethyl)-2-methyl-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide is Cc1c(C(=O)NCC2CCCCC2)cc(-c2csc(-c3ccccc3)n2)n1Cc1ccco1.

What is the InChIKey of N-(cyclohexylmethyl)-1-(furan-2-ylmethyl)-2-methyl-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide?

The InChIKey is BJXXKMCPGBVYQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O2S/c1-19-23(26(31)28-16-20-9-4-2-5-10-20)15-25(30(19)17-22-13-8-14-32-22)24-18-33-27(29-24)21-11-6-3-7-12-21/h3,6-8,11-15,18,20H,2,4-5,9-10,16-17H2,1H3,(H,28,31).

What are the key properties of N-(cyclohexylmethyl)-1-(furan-2-ylmethyl)-2-methyl-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide?

N-(cyclohexylmethyl)-1-(furan-2-ylmethyl)-2-methyl-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide has a molecular weight of 459.62 g/mol, XLogP of 6.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(cyclohexylmethyl)-1-(furan-2-ylmethyl)-2-methyl-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide is sourced from PubChem (CID 3679814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).