N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-[[4-(furan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C25H32N6O2S — CID 24579155

About N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-[[4-(furan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-[[4-(furan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 24579155) has the molecular formula C25H32N6O2S and a molecular weight of 480.64 g/mol. Its IUPAC name is N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-[[4-(furan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-[[4-(furan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 24579155
• Molecular Formula: C25H32N6O2S
• Molecular Weight: 480.64 g/mol
• Exact Mass: 480.23
• IUPAC Name: N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-[[4-(furan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: Cc1c(C#N)c(NC(=O)CSc2nnc(C(C)C)n2Cc2ccco2)n(C2CCCCC2)c1C
• InChI: InChI=1S/C25H32N6O2S/c1-16(2)23-28-29-25(30(23)14-20-11-8-12-33-20)34-15-22(32)27-24-21(13-26)17(3)18(4)31(24)19-9-6-5-7-10-19/h8,11-12,16,19H,5-7,9-10,14-15H2,1-4H3,(H,27,32)
• InChIKey: PXEIPZZAUWZPDS-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 101.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.64
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-[[4-(furan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-[[4-(furan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 24579155) is N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-[[4-(furan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-[[4-(furan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-[[4-(furan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1c(C#N)c(NC(=O)CSc2nnc(C(C)C)n2Cc2ccco2)n(C2CCCCC2)c1C.

What is the InChIKey of N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-[[4-(furan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is PXEIPZZAUWZPDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O2S/c1-16(2)23-28-29-25(30(23)14-20-11-8-12-33-20)34-15-22(32)27-24-21(13-26)17(3)18(4)31(24)19-9-6-5-7-10-19/h8,11-12,16,19H,5-7,9-10,14-15H2,1-4H3,(H,27,32).

What are the key properties of N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-[[4-(furan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-[[4-(furan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 480.64 g/mol, XLogP of 5.57, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-[[4-(furan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 24579155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).