N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C32H29N5O3S — CID 6865901

About N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 6865901) has the molecular formula C32H29N5O3S and a molecular weight of 563.68 g/mol. Its IUPAC name is N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 6865901
• Molecular Formula: C32H29N5O3S
• Molecular Weight: 563.68 g/mol
• Exact Mass: 563.20
• IUPAC Name: N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: COc1cc(/C=N/NC(=O)CSc2nnc(-c3ccc(C)cc3)n2-c2ccccc2)ccc1OCc1ccccc1
• InChI: InChI=1S/C32H29N5O3S/c1-23-13-16-26(17-14-23)31-35-36-32(37(31)27-11-7-4-8-12-27)41-22-30(38)34-33-20-25-15-18-28(29(19-25)39-2)40-21-24-9-5-3-6-10-24/h3-20H,21-22H2,1-2H3,(H,34,38)/b33-20+
• InChIKey: CFSSVDSNMGJIMJ-FMFFXOCNSA-N
• XLogP: 6.07
• TPSA: 90.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.68
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 6865901) is N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1cc(/C=N/NC(=O)CSc2nnc(-c3ccc(C)cc3)n2-c2ccccc2)ccc1OCc1ccccc1.

What is the InChIKey of N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is CFSSVDSNMGJIMJ-FMFFXOCNSA-N. The full InChI is InChI=1S/C32H29N5O3S/c1-23-13-16-26(17-14-23)31-35-36-32(37(31)27-11-7-4-8-12-27)41-22-30(38)34-33-20-25-15-18-28(29(19-25)39-2)40-21-24-9-5-3-6-10-24/h3-20H,21-22H2,1-2H3,(H,34,38)/b33-20+.

What are the key properties of N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 563.68 g/mol, XLogP of 6.07, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 6865901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).