2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-N-(5-prop-2-ynylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-thiazole-4-carboxamide

C21H20ClN5O3S4 — CID 23963634

About 2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-N-(5-prop-2-ynylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-thiazole-4-carboxamide

2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-N-(5-prop-2-ynylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-thiazole-4-carboxamide (PubChem CID 23963634) has the molecular formula C21H20ClN5O3S4 and a molecular weight of 554.14 g/mol. Its IUPAC name is 2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-N-(5-prop-2-ynylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-N-(5-prop-2-ynylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-thiazole-4-carboxamide
• PubChem CID: 23963634
• Molecular Formula: C21H20ClN5O3S4
• Molecular Weight: 554.14 g/mol
• Exact Mass: 553.01
• IUPAC Name: 2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-N-(5-prop-2-ynylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-thiazole-4-carboxamide
• SMILES: C#CCSc1nnc(NC(=O)c2csc(C3CCN(S(=O)(=O)c4ccc(C)c(Cl)c4)CC3)n2)s1
• InChI: InChI=1S/C21H20ClN5O3S4/c1-3-10-31-21-26-25-20(33-21)24-18(28)17-12-32-19(23-17)14-6-8-27(9-7-14)34(29,30)15-5-4-13(2)16(22)11-15/h1,4-5,11-12,14H,6-10H2,2H3,(H,24,25,28)
• InChIKey: DZYMTRYZOHLMLZ-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 105.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.14
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-N-(5-prop-2-ynylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-N-(5-prop-2-ynylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-thiazole-4-carboxamide (CID 23963634) is 2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-N-(5-prop-2-ynylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-N-(5-prop-2-ynylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-thiazole-4-carboxamide?

The canonical SMILES for 2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-N-(5-prop-2-ynylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-thiazole-4-carboxamide is C#CCSc1nnc(NC(=O)c2csc(C3CCN(S(=O)(=O)c4ccc(C)c(Cl)c4)CC3)n2)s1.

What is the InChIKey of 2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-N-(5-prop-2-ynylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-thiazole-4-carboxamide?

The InChIKey is DZYMTRYZOHLMLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O3S4/c1-3-10-31-21-26-25-20(33-21)24-18(28)17-12-32-19(23-17)14-6-8-27(9-7-14)34(29,30)15-5-4-13(2)16(22)11-15/h1,4-5,11-12,14H,6-10H2,2H3,(H,24,25,28).

What are the key properties of 2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-N-(5-prop-2-ynylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-thiazole-4-carboxamide?

2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-N-(5-prop-2-ynylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 554.14 g/mol, XLogP of 4.50, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-N-(5-prop-2-ynylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 23963634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).