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

C29H25N5O3S — CID 6879793

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

N-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 6879793) has the molecular formula C29H25N5O3S and a molecular weight of 523.62 g/mol. Its IUPAC name is N-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 6879793
• Molecular Formula: C29H25N5O3S
• Molecular Weight: 523.62 g/mol
• Exact Mass: 523.17
• IUPAC Name: N-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: COc1ccc(-n2c(SCC(=O)N/N=C/c3c(OC)ccc4ccccc34)nnc2-c2ccccc2)cc1
• InChI: InChI=1S/C29H25N5O3S/c1-36-23-15-13-22(14-16-23)34-28(21-9-4-3-5-10-21)32-33-29(34)38-19-27(35)31-30-18-25-24-11-7-6-8-20(24)12-17-26(25)37-2/h3-18H,19H2,1-2H3,(H,31,35)/b30-18+
• InChIKey: MKNPHEVHVOYLPD-UXHLAJHPSA-N
• XLogP: 5.35
• TPSA: 90.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.62
LogP ≤ 5	5.35
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)-(2-methoxynaphthalen-1-yl)methylideneamino]-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 6879793) is N-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccc(-n2c(SCC(=O)N/N=C/c3c(OC)ccc4ccccc34)nnc2-c2ccccc2)cc1.

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

The InChIKey is MKNPHEVHVOYLPD-UXHLAJHPSA-N. The full InChI is InChI=1S/C29H25N5O3S/c1-36-23-15-13-22(14-16-23)34-28(21-9-4-3-5-10-21)32-33-29(34)38-19-27(35)31-30-18-25-24-11-7-6-8-20(24)12-17-26(25)37-2/h3-18H,19H2,1-2H3,(H,31,35)/b30-18+.

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

N-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 523.62 g/mol, XLogP of 5.35, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 6879793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).