N-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-2-[[5-[2-(4-methylsulfonylphenyl)quinolin-4-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C34H28N6O4S2 — CID 165437394

About N-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-2-[[5-[2-(4-methylsulfonylphenyl)quinolin-4-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-2-[[5-[2-(4-methylsulfonylphenyl)quinolin-4-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 165437394) has the molecular formula C34H28N6O4S2 and a molecular weight of 648.77 g/mol. Its IUPAC name is N-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-2-[[5-[2-(4-methylsulfonylphenyl)quinolin-4-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-2-[[5-[2-(4-methylsulfonylphenyl)quinolin-4-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 165437394
• Molecular Formula: C34H28N6O4S2
• Molecular Weight: 648.77 g/mol
• Exact Mass: 648.16
• IUPAC Name: N-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-2-[[5-[2-(4-methylsulfonylphenyl)quinolin-4-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: C/C(=N\O)c1ccc(NC(=O)CSc2nnc(-c3cc(-c4ccc(S(C)(=O)=O)cc4)nc4ccccc34)n2-c2ccccc2)cc1
• InChI: InChI=1S/C34H28N6O4S2/c1-22(39-42)23-12-16-25(17-13-23)35-32(41)21-45-34-38-37-33(40(34)26-8-4-3-5-9-26)29-20-31(36-30-11-7-6-10-28(29)30)24-14-18-27(19-15-24)46(2,43)44/h3-20,42H,21H2,1-2H3,(H,35,41)/b39-22+
• InChIKey: BQHPFZGHALBFAB-WVKHYPTHSA-N
• XLogP: 6.48
• TPSA: 139.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.77
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', '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-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-2-[[5-[2-(4-methylsulfonylphenyl)quinolin-4-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-2-[[5-[2-(4-methylsulfonylphenyl)quinolin-4-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 165437394) is N-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-2-[[5-[2-(4-methylsulfonylphenyl)quinolin-4-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-2-[[5-[2-(4-methylsulfonylphenyl)quinolin-4-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-2-[[5-[2-(4-methylsulfonylphenyl)quinolin-4-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C/C(=N\O)c1ccc(NC(=O)CSc2nnc(-c3cc(-c4ccc(S(C)(=O)=O)cc4)nc4ccccc34)n2-c2ccccc2)cc1.

What is the InChIKey of N-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-2-[[5-[2-(4-methylsulfonylphenyl)quinolin-4-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is BQHPFZGHALBFAB-WVKHYPTHSA-N. The full InChI is InChI=1S/C34H28N6O4S2/c1-22(39-42)23-12-16-25(17-13-23)35-32(41)21-45-34-38-37-33(40(34)26-8-4-3-5-9-26)29-20-31(36-30-11-7-6-10-28(29)30)24-14-18-27(19-15-24)46(2,43)44/h3-20,42H,21H2,1-2H3,(H,35,41)/b39-22+.

What are the key properties of N-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-2-[[5-[2-(4-methylsulfonylphenyl)quinolin-4-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-2-[[5-[2-(4-methylsulfonylphenyl)quinolin-4-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 648.77 g/mol, XLogP of 6.48, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-2-[[5-[2-(4-methylsulfonylphenyl)quinolin-4-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 165437394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).