2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-N-(6-methyl-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-4-yl)-1,3-thiazole-4-carboxamide

C21H21ClN6O3S2 — CID 3449936

About 2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-N-(6-methyl-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-4-yl)-1,3-thiazole-4-carboxamide

2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-N-(6-methyl-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-4-yl)-1,3-thiazole-4-carboxamide (PubChem CID 3449936) has the molecular formula C21H21ClN6O3S2 and a molecular weight of 505.03 g/mol. Its IUPAC name is 2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-N-(6-methyl-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-4-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-N-(6-methyl-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-4-yl)-1,3-thiazole-4-carboxamide
• PubChem CID: 3449936
• Molecular Formula: C21H21ClN6O3S2
• Molecular Weight: 505.03 g/mol
• Exact Mass: 504.08
• IUPAC Name: 2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-N-(6-methyl-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-4-yl)-1,3-thiazole-4-carboxamide
• SMILES: Cc1n[nH]c(=S)n(NC(=O)c2csc(C3CCN(C(=O)Cc4ccccc4Cl)CC3)n2)c1=O
• InChI: InChI=1S/C21H21ClN6O3S2/c1-12-20(31)28(21(32)25-24-12)26-18(30)16-11-33-19(23-16)13-6-8-27(9-7-13)17(29)10-14-4-2-3-5-15(14)22/h2-5,11,13H,6-10H2,1H3,(H,25,32)(H,26,30)
• InChIKey: SLVRXTPIQLXHSR-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 112.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.03
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	2
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 2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-N-(6-methyl-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-4-yl)-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-N-(6-methyl-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-4-yl)-1,3-thiazole-4-carboxamide (CID 3449936) is 2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-N-(6-methyl-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-4-yl)-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-N-(6-methyl-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-4-yl)-1,3-thiazole-4-carboxamide?

The canonical SMILES for 2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-N-(6-methyl-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-4-yl)-1,3-thiazole-4-carboxamide is Cc1n[nH]c(=S)n(NC(=O)c2csc(C3CCN(C(=O)Cc4ccccc4Cl)CC3)n2)c1=O.

What is the InChIKey of 2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-N-(6-methyl-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-4-yl)-1,3-thiazole-4-carboxamide?

The InChIKey is SLVRXTPIQLXHSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN6O3S2/c1-12-20(31)28(21(32)25-24-12)26-18(30)16-11-33-19(23-16)13-6-8-27(9-7-13)17(29)10-14-4-2-3-5-15(14)22/h2-5,11,13H,6-10H2,1H3,(H,25,32)(H,26,30).

What are the key properties of 2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-N-(6-methyl-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-4-yl)-1,3-thiazole-4-carboxamide?

2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-N-(6-methyl-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-4-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 505.03 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-N-(6-methyl-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-4-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 3449936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).