N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C27H28N6O4S — CID 4500558

About N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 4500558) has the molecular formula C27H28N6O4S and a molecular weight of 532.63 g/mol. Its IUPAC name is N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 4500558
• Molecular Formula: C27H28N6O4S
• Molecular Weight: 532.63 g/mol
• Exact Mass: 532.19
• IUPAC Name: N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: CCOc1ccc(-n2c(SCC(=O)NN=C(C)c3ccc(OC)c(OC)c3)nnc2-c2cccnc2)cc1
• InChI: InChI=1S/C27H28N6O4S/c1-5-37-22-11-9-21(10-12-22)33-26(20-7-6-14-28-16-20)31-32-27(33)38-17-25(34)30-29-18(2)19-8-13-23(35-3)24(15-19)36-4/h6-16H,5,17H2,1-4H3,(H,30,34)
• InChIKey: BCLAXZWYRWCUPH-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 112.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.63
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-[1-(3,4-dimethoxyphenyl)ethylideneamino]-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 4500558) is N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCOc1ccc(-n2c(SCC(=O)NN=C(C)c3ccc(OC)c(OC)c3)nnc2-c2cccnc2)cc1.

What is the InChIKey of N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is BCLAXZWYRWCUPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O4S/c1-5-37-22-11-9-21(10-12-22)33-26(20-7-6-14-28-16-20)31-32-27(33)38-17-25(34)30-29-18(2)19-8-13-23(35-3)24(15-19)36-4/h6-16H,5,17H2,1-4H3,(H,30,34).

What are the key properties of N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 532.63 g/mol, XLogP of 4.38, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 4500558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).