N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide

C27H30N4O4S — CID 5112238

About N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide (PubChem CID 5112238) has the molecular formula C27H30N4O4S and a molecular weight of 506.63 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide.

Molecular Properties

• Compound Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
• PubChem CID: 5112238
• Molecular Formula: C27H30N4O4S
• Molecular Weight: 506.63 g/mol
• Exact Mass: 506.20
• IUPAC Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
• SMILES: COc1ccc(CCNC(=O)CCCSc2nnc(-c3ccco3)n2-c2ccccc2C)cc1OC
• InChI: InChI=1S/C27H30N4O4S/c1-19-8-4-5-9-21(19)31-26(23-10-6-16-35-23)29-30-27(31)36-17-7-11-25(32)28-15-14-20-12-13-22(33-2)24(18-20)34-3/h4-6,8-10,12-13,16,18H,7,11,14-15,17H2,1-3H3,(H,28,32)
• InChIKey: XIASXJZOQYVAEP-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 91.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.63
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide?

The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide (CID 5112238) is N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide.

What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide?

The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide is COc1ccc(CCNC(=O)CCCSc2nnc(-c3ccco3)n2-c2ccccc2C)cc1OC.

What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide?

The InChIKey is XIASXJZOQYVAEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O4S/c1-19-8-4-5-9-21(19)31-26(23-10-6-16-35-23)29-30-27(31)36-17-7-11-25(32)28-15-14-20-12-13-22(33-2)24(18-20)34-3/h4-6,8-10,12-13,16,18H,7,11,14-15,17H2,1-3H3,(H,28,32).

What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide?

N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide has a molecular weight of 506.63 g/mol, XLogP of 5.08, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide is sourced from PubChem (CID 5112238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).