N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-5-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentanamide

C30H33N5O5S — CID 3609386

About N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-5-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentanamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-5-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentanamide (PubChem CID 3609386) has the molecular formula C30H33N5O5S and a molecular weight of 575.69 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-5-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentanamide.

Molecular Properties

• Compound Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-5-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentanamide
• PubChem CID: 3609386
• Molecular Formula: C30H33N5O5S
• Molecular Weight: 575.69 g/mol
• Exact Mass: 575.22
• IUPAC Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-5-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentanamide
• SMILES: COc1ccc(CCN(C)C(=O)CCCCSc2nnc(-c3ccc([N+](=O)[O-])cc3)n2-c2ccccc2)cc1OC
• InChI: InChI=1S/C30H33N5O5S/c1-33(19-18-22-12-17-26(39-2)27(21-22)40-3)28(36)11-7-8-20-41-30-32-31-29(34(30)24-9-5-4-6-10-24)23-13-15-25(16-14-23)35(37)38/h4-6,9-10,12-17,21H,7-8,11,18-20H2,1-3H3
• InChIKey: SEWLBKXTRDVKNQ-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 112.62 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.69
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-5-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentanamide?

The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-5-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentanamide (CID 3609386) is N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-5-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentanamide.

What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-5-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentanamide?

The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-5-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentanamide is COc1ccc(CCN(C)C(=O)CCCCSc2nnc(-c3ccc([N+](=O)[O-])cc3)n2-c2ccccc2)cc1OC.

What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-5-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentanamide?

The InChIKey is SEWLBKXTRDVKNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O5S/c1-33(19-18-22-12-17-26(39-2)27(21-22)40-3)28(36)11-7-8-20-41-30-32-31-29(34(30)24-9-5-4-6-10-24)23-13-15-25(16-14-23)35(37)38/h4-6,9-10,12-17,21H,7-8,11,18-20H2,1-3H3.

What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-5-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentanamide?

N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-5-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentanamide has a molecular weight of 575.69 g/mol, XLogP of 5.82, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-5-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentanamide is sourced from PubChem (CID 3609386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).