2-methoxy-N-[4-methylsulfanyl-1-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylamino]-1-oxobutan-2-yl]benzamide

C17H23N5O3S2 — CID 56544277

About 2-methoxy-N-[4-methylsulfanyl-1-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylamino]-1-oxobutan-2-yl]benzamide

2-methoxy-N-[4-methylsulfanyl-1-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylamino]-1-oxobutan-2-yl]benzamide (PubChem CID 56544277) has the molecular formula C17H23N5O3S2 and a molecular weight of 409.54 g/mol. Its IUPAC name is 2-methoxy-N-[4-methylsulfanyl-1-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylamino]-1-oxobutan-2-yl]benzamide.

Molecular Properties

• Compound Name: 2-methoxy-N-[4-methylsulfanyl-1-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylamino]-1-oxobutan-2-yl]benzamide
• PubChem CID: 56544277
• Molecular Formula: C17H23N5O3S2
• Molecular Weight: 409.54 g/mol
• Exact Mass: 409.12
• IUPAC Name: 2-methoxy-N-[4-methylsulfanyl-1-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylamino]-1-oxobutan-2-yl]benzamide
• SMILES: COc1ccccc1C(=O)NC(CCSC)C(=O)NCc1n[nH]c(=S)n1C
• InChI: InChI=1S/C17H23N5O3S2/c1-22-14(20-21-17(22)26)10-18-16(24)12(8-9-27-3)19-15(23)11-6-4-5-7-13(11)25-2/h4-7,12H,8-10H2,1-3H3,(H,18,24)(H,19,23)(H,21,26)
• InChIKey: LDFVWVOTOBVTKJ-UHFFFAOYSA-N
• XLogP: 1.65
• TPSA: 101.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.54
LogP ≤ 5	1.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[4-methylsulfanyl-1-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylamino]-1-oxobutan-2-yl]benzamide?

The IUPAC name of 2-methoxy-N-[4-methylsulfanyl-1-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylamino]-1-oxobutan-2-yl]benzamide (CID 56544277) is 2-methoxy-N-[4-methylsulfanyl-1-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylamino]-1-oxobutan-2-yl]benzamide.

What is the SMILES notation for 2-methoxy-N-[4-methylsulfanyl-1-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylamino]-1-oxobutan-2-yl]benzamide?

The canonical SMILES for 2-methoxy-N-[4-methylsulfanyl-1-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylamino]-1-oxobutan-2-yl]benzamide is COc1ccccc1C(=O)NC(CCSC)C(=O)NCc1n[nH]c(=S)n1C.

What is the InChIKey of 2-methoxy-N-[4-methylsulfanyl-1-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylamino]-1-oxobutan-2-yl]benzamide?

The InChIKey is LDFVWVOTOBVTKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O3S2/c1-22-14(20-21-17(22)26)10-18-16(24)12(8-9-27-3)19-15(23)11-6-4-5-7-13(11)25-2/h4-7,12H,8-10H2,1-3H3,(H,18,24)(H,19,23)(H,21,26).

What are the key properties of 2-methoxy-N-[4-methylsulfanyl-1-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylamino]-1-oxobutan-2-yl]benzamide?

2-methoxy-N-[4-methylsulfanyl-1-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylamino]-1-oxobutan-2-yl]benzamide has a molecular weight of 409.54 g/mol, XLogP of 1.65, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxy-N-[4-methylsulfanyl-1-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylamino]-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 56544277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).