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

C32H29N5O4S — CID 4091787

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

N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 4091787) has the molecular formula C32H29N5O4S and a molecular weight of 579.68 g/mol. Its IUPAC name is N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 4091787
• Molecular Formula: C32H29N5O4S
• Molecular Weight: 579.68 g/mol
• Exact Mass: 579.19
• IUPAC Name: N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: COc1ccc(-n2c(SCC(=O)NN=Cc3ccc(OCc4ccccc4)c(OC)c3)nnc2-c2ccccc2)cc1
• InChI: InChI=1S/C32H29N5O4S/c1-39-27-16-14-26(15-17-27)37-31(25-11-7-4-8-12-25)35-36-32(37)42-22-30(38)34-33-20-24-13-18-28(29(19-24)40-2)41-21-23-9-5-3-6-10-23/h3-20H,21-22H2,1-2H3,(H,34,38)
• InChIKey: OMYRMDRVBAXSJC-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 99.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.68
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 4091787) is N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccc(-n2c(SCC(=O)NN=Cc3ccc(OCc4ccccc4)c(OC)c3)nnc2-c2ccccc2)cc1.

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

The InChIKey is OMYRMDRVBAXSJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N5O4S/c1-39-27-16-14-26(15-17-27)37-31(25-11-7-4-8-12-25)35-36-32(37)42-22-30(38)34-33-20-24-13-18-28(29(19-24)40-2)41-21-23-9-5-3-6-10-23/h3-20H,21-22H2,1-2H3,(H,34,38).

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

N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 579.68 g/mol, XLogP of 5.77, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 4091787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).