N-[(3S)-1,1-dioxothiolan-3-yl]-2-[methyl-[[4-(3-methylphenyl)-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]amino]acetamide

C23H27N5O3S2 — CID 51960869

About N-[(3S)-1,1-dioxothiolan-3-yl]-2-[methyl-[[4-(3-methylphenyl)-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]amino]acetamide

N-[(3S)-1,1-dioxothiolan-3-yl]-2-[methyl-[[4-(3-methylphenyl)-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]amino]acetamide (PubChem CID 51960869) has the molecular formula C23H27N5O3S2 and a molecular weight of 485.64 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxothiolan-3-yl]-2-[methyl-[[4-(3-methylphenyl)-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]amino]acetamide.

Molecular Properties

• Compound Name: N-[(3S)-1,1-dioxothiolan-3-yl]-2-[methyl-[[4-(3-methylphenyl)-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]amino]acetamide
• PubChem CID: 51960869
• Molecular Formula: C23H27N5O3S2
• Molecular Weight: 485.64 g/mol
• Exact Mass: 485.16
• IUPAC Name: N-[(3S)-1,1-dioxothiolan-3-yl]-2-[methyl-[[4-(3-methylphenyl)-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]amino]acetamide
• SMILES: Cc1cccc(-n2c(-c3ccccc3)nn(CN(C)CC(=O)N[C@H]3CCS(=O)(=O)C3)c2=S)c1
• InChI: InChI=1S/C23H27N5O3S2/c1-17-7-6-10-20(13-17)28-22(18-8-4-3-5-9-18)25-27(23(28)32)16-26(2)14-21(29)24-19-11-12-33(30,31)15-19/h3-10,13,19H,11-12,14-16H2,1-2H3,(H,24,29)/t19-/m0/s1
• InChIKey: XVXGMKQMLCOQGM-IBGZPJMESA-N
• XLogP: 2.57
• TPSA: 89.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.64
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-2-[methyl-[[4-(3-methylphenyl)-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]amino]acetamide?

The IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-2-[methyl-[[4-(3-methylphenyl)-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]amino]acetamide (CID 51960869) is N-[(3S)-1,1-dioxothiolan-3-yl]-2-[methyl-[[4-(3-methylphenyl)-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]amino]acetamide.

What is the SMILES notation for N-[(3S)-1,1-dioxothiolan-3-yl]-2-[methyl-[[4-(3-methylphenyl)-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]amino]acetamide?

The canonical SMILES for N-[(3S)-1,1-dioxothiolan-3-yl]-2-[methyl-[[4-(3-methylphenyl)-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]amino]acetamide is Cc1cccc(-n2c(-c3ccccc3)nn(CN(C)CC(=O)N[C@H]3CCS(=O)(=O)C3)c2=S)c1.

What is the InChIKey of N-[(3S)-1,1-dioxothiolan-3-yl]-2-[methyl-[[4-(3-methylphenyl)-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]amino]acetamide?

The InChIKey is XVXGMKQMLCOQGM-IBGZPJMESA-N. The full InChI is InChI=1S/C23H27N5O3S2/c1-17-7-6-10-20(13-17)28-22(18-8-4-3-5-9-18)25-27(23(28)32)16-26(2)14-21(29)24-19-11-12-33(30,31)15-19/h3-10,13,19H,11-12,14-16H2,1-2H3,(H,24,29)/t19-/m0/s1.

What are the key properties of N-[(3S)-1,1-dioxothiolan-3-yl]-2-[methyl-[[4-(3-methylphenyl)-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]amino]acetamide?

N-[(3S)-1,1-dioxothiolan-3-yl]-2-[methyl-[[4-(3-methylphenyl)-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]amino]acetamide has a molecular weight of 485.64 g/mol, XLogP of 2.57, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-1,1-dioxothiolan-3-yl]-2-[methyl-[[4-(3-methylphenyl)-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]amino]acetamide is sourced from PubChem (CID 51960869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).