2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide

C32H30N6O4S — CID 6118419

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

2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide (PubChem CID 6118419) has the molecular formula C32H30N6O4S and a molecular weight of 594.70 g/mol. Its IUPAC name is 2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
• PubChem CID: 6118419
• Molecular Formula: C32H30N6O4S
• Molecular Weight: 594.70 g/mol
• Exact Mass: 594.20
• IUPAC Name: 2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
• SMILES: CCOc1ccc(-n2c(SCC(=O)N/N=C\c3ccc(OCc4ccccc4)c(OC)c3)nnc2-c2cccnc2)cc1
• InChI: InChI=1S/C32H30N6O4S/c1-3-41-27-14-12-26(13-15-27)38-31(25-10-7-17-33-20-25)36-37-32(38)43-22-30(39)35-34-19-24-11-16-28(29(18-24)40-2)42-21-23-8-5-4-6-9-23/h4-20H,3,21-22H2,1-2H3,(H,35,39)/b34-19-
• InChIKey: GMEXIEQMABCCCM-FZKWRIDDSA-N
• XLogP: 5.56
• TPSA: 112.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.70
LogP ≤ 5	5.56
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 2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide?

The IUPAC name of 2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide (CID 6118419) is 2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide.

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

The canonical SMILES for 2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide is CCOc1ccc(-n2c(SCC(=O)N/N=C\c3ccc(OCc4ccccc4)c(OC)c3)nnc2-c2cccnc2)cc1.

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

The InChIKey is GMEXIEQMABCCCM-FZKWRIDDSA-N. The full InChI is InChI=1S/C32H30N6O4S/c1-3-41-27-14-12-26(13-15-27)38-31(25-10-7-17-33-20-25)36-37-32(38)43-22-30(39)35-34-19-24-11-16-28(29(18-24)40-2)42-21-23-8-5-4-6-9-23/h4-20H,3,21-22H2,1-2H3,(H,35,39)/b34-19-.

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

2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide has a molecular weight of 594.70 g/mol, XLogP of 5.56, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 6118419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).