N-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-2-[[5-(2-phenylquinolin-4-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C30H26N6O2S — CID 155814778

About N-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-2-[[5-(2-phenylquinolin-4-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-2-[[5-(2-phenylquinolin-4-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 155814778) has the molecular formula C30H26N6O2S and a molecular weight of 534.65 g/mol. Its IUPAC name is N-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-2-[[5-(2-phenylquinolin-4-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-2-[[5-(2-phenylquinolin-4-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 155814778
• Molecular Formula: C30H26N6O2S
• Molecular Weight: 534.65 g/mol
• Exact Mass: 534.18
• IUPAC Name: N-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-2-[[5-(2-phenylquinolin-4-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: C=CCn1c(SCC(=O)Nc2ccc(/C(C)=N\O)cc2)nnc1-c1cc(-c2ccccc2)nc2ccccc12
• InChI: InChI=1S/C30H26N6O2S/c1-3-17-36-29(25-18-27(22-9-5-4-6-10-22)32-26-12-8-7-11-24(25)26)33-34-30(36)39-19-28(37)31-23-15-13-21(14-16-23)20(2)35-38/h3-16,18,38H,1,17,19H2,2H3,(H,31,37)/b35-20-
• InChIKey: KHOUPLYHJRQMOU-OJYCWLPVSA-N
• XLogP: 6.28
• TPSA: 105.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.65
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-2-[[5-(2-phenylquinolin-4-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-2-[[5-(2-phenylquinolin-4-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 155814778) is N-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-2-[[5-(2-phenylquinolin-4-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-2-[[5-(2-phenylquinolin-4-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-2-[[5-(2-phenylquinolin-4-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(SCC(=O)Nc2ccc(/C(C)=N\O)cc2)nnc1-c1cc(-c2ccccc2)nc2ccccc12.

What is the InChIKey of N-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-2-[[5-(2-phenylquinolin-4-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is KHOUPLYHJRQMOU-OJYCWLPVSA-N. The full InChI is InChI=1S/C30H26N6O2S/c1-3-17-36-29(25-18-27(22-9-5-4-6-10-22)32-26-12-8-7-11-24(25)26)33-34-30(36)39-19-28(37)31-23-15-13-21(14-16-23)20(2)35-38/h3-16,18,38H,1,17,19H2,2H3,(H,31,37)/b35-20-.

What are the key properties of N-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-2-[[5-(2-phenylquinolin-4-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-2-[[5-(2-phenylquinolin-4-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 534.65 g/mol, XLogP of 6.28, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-2-[[5-(2-phenylquinolin-4-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 155814778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).