2-[[2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]-N-(4-methylphenyl)acetamide

C21H27N5O4S2 — CID 43018140

About 2-[[2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]-N-(4-methylphenyl)acetamide

2-[[2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]-N-(4-methylphenyl)acetamide (PubChem CID 43018140) has the molecular formula C21H27N5O4S2 and a molecular weight of 477.61 g/mol. Its IUPAC name is 2-[[2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]-N-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]-N-(4-methylphenyl)acetamide
• PubChem CID: 43018140
• Molecular Formula: C21H27N5O4S2
• Molecular Weight: 477.61 g/mol
• Exact Mass: 477.15
• IUPAC Name: 2-[[2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]-N-(4-methylphenyl)acetamide
• SMILES: C=CCn1c(SCC(=O)N(C)CC(=O)Nc2ccc(C)cc2)nnc1C1CCS(=O)(=O)C1
• InChI: InChI=1S/C21H27N5O4S2/c1-4-10-26-20(16-9-11-32(29,30)14-16)23-24-21(26)31-13-19(28)25(3)12-18(27)22-17-7-5-15(2)6-8-17/h4-8,16H,1,9-14H2,2-3H3,(H,22,27)
• InChIKey: MZXGBYPAJYVEFI-UHFFFAOYSA-N
• XLogP: 1.86
• TPSA: 114.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.61
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]-N-(4-methylphenyl)acetamide?

The IUPAC name of 2-[[2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]-N-(4-methylphenyl)acetamide (CID 43018140) is 2-[[2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]-N-(4-methylphenyl)acetamide.

What is the SMILES notation for 2-[[2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]-N-(4-methylphenyl)acetamide?

The canonical SMILES for 2-[[2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]-N-(4-methylphenyl)acetamide is C=CCn1c(SCC(=O)N(C)CC(=O)Nc2ccc(C)cc2)nnc1C1CCS(=O)(=O)C1.

What is the InChIKey of 2-[[2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]-N-(4-methylphenyl)acetamide?

The InChIKey is MZXGBYPAJYVEFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O4S2/c1-4-10-26-20(16-9-11-32(29,30)14-16)23-24-21(26)31-13-19(28)25(3)12-18(27)22-17-7-5-15(2)6-8-17/h4-8,16H,1,9-14H2,2-3H3,(H,22,27).

What are the key properties of 2-[[2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]-N-(4-methylphenyl)acetamide?

2-[[2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]-N-(4-methylphenyl)acetamide has a molecular weight of 477.61 g/mol, XLogP of 1.86, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 43018140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).