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

C28H30N6O2S — CID 6886541

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

N-[(E)-[4-(diethylamino)phenyl]methylideneamino]-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 6886541) has the molecular formula C28H30N6O2S and a molecular weight of 514.66 g/mol. Its IUPAC name is N-[(E)-[4-(diethylamino)phenyl]methylideneamino]-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(E)-[4-(diethylamino)phenyl]methylideneamino]-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 6886541
• Molecular Formula: C28H30N6O2S
• Molecular Weight: 514.66 g/mol
• Exact Mass: 514.22
• IUPAC Name: N-[(E)-[4-(diethylamino)phenyl]methylideneamino]-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: CCN(CC)c1ccc(/C=N/NC(=O)CSc2nnc(-c3ccc(OC)cc3)n2-c2ccccc2)cc1
• InChI: InChI=1S/C28H30N6O2S/c1-4-33(5-2)23-15-11-21(12-16-23)19-29-30-26(35)20-37-28-32-31-27(22-13-17-25(36-3)18-14-22)34(28)24-9-7-6-8-10-24/h6-19H,4-5,20H2,1-3H3,(H,30,35)/b29-19+
• InChIKey: LIGCAXXOKQUOKB-VUTHCHCSSA-N
• XLogP: 5.03
• TPSA: 84.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.66
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_anil_di_alk(35)', 'substructure': 'N/A'}, {'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)-[4-(diethylamino)phenyl]methylideneamino]-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-[(E)-[4-(diethylamino)phenyl]methylideneamino]-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 6886541) is N-[(E)-[4-(diethylamino)phenyl]methylideneamino]-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-[(E)-[4-(diethylamino)phenyl]methylideneamino]-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCN(CC)c1ccc(/C=N/NC(=O)CSc2nnc(-c3ccc(OC)cc3)n2-c2ccccc2)cc1.

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

The InChIKey is LIGCAXXOKQUOKB-VUTHCHCSSA-N. The full InChI is InChI=1S/C28H30N6O2S/c1-4-33(5-2)23-15-11-21(12-16-23)19-29-30-26(35)20-37-28-32-31-27(22-13-17-25(36-3)18-14-22)34(28)24-9-7-6-8-10-24/h6-19H,4-5,20H2,1-3H3,(H,30,35)/b29-19+.

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

N-[(E)-[4-(diethylamino)phenyl]methylideneamino]-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 514.66 g/mol, XLogP of 5.03, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[4-(diethylamino)phenyl]methylideneamino]-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 6886541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).