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

C28H30N6O4S — CID 6879027

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

N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 6879027) has the molecular formula C28H30N6O4S and a molecular weight of 546.65 g/mol. Its IUPAC name is N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 6879027
• Molecular Formula: C28H30N6O4S
• Molecular Weight: 546.65 g/mol
• Exact Mass: 546.20
• IUPAC Name: N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: COc1cc(-c2nnc(SCC(=O)N/N=C/c3ccc(N(C)C)cc3)n2-c2ccccc2)cc(OC)c1OC
• InChI: InChI=1S/C28H30N6O4S/c1-33(2)21-13-11-19(12-14-21)17-29-30-25(35)18-39-28-32-31-27(34(28)22-9-7-6-8-10-22)20-15-23(36-3)26(38-5)24(16-20)37-4/h6-17H,18H2,1-5H3,(H,30,35)/b29-17+
• InChIKey: UAPSHUGTTGHZEQ-STBIYBPSSA-N
• XLogP: 4.27
• TPSA: 103.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.65
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-(dimethylamino)phenyl]methylideneamino]-2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 6879027) is N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1cc(-c2nnc(SCC(=O)N/N=C/c3ccc(N(C)C)cc3)n2-c2ccccc2)cc(OC)c1OC.

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

The InChIKey is UAPSHUGTTGHZEQ-STBIYBPSSA-N. The full InChI is InChI=1S/C28H30N6O4S/c1-33(2)21-13-11-19(12-14-21)17-29-30-25(35)18-39-28-32-31-27(34(28)22-9-7-6-8-10-22)20-15-23(36-3)26(38-5)24(16-20)37-4/h6-17H,18H2,1-5H3,(H,30,35)/b29-17+.

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

N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 546.65 g/mol, XLogP of 4.27, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 6879027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).