1-(benzenesulfonyl)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide

C17H22N4O3S3 — CID 133167934

About 1-(benzenesulfonyl)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide

1-(benzenesulfonyl)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide (PubChem CID 133167934) has the molecular formula C17H22N4O3S3 and a molecular weight of 426.59 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-(benzenesulfonyl)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide
• PubChem CID: 133167934
• Molecular Formula: C17H22N4O3S3
• Molecular Weight: 426.59 g/mol
• Exact Mass: 426.09
• IUPAC Name: 1-(benzenesulfonyl)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide
• SMILES: CC(C)Sc1nnc(NC(=O)C2CCCN(S(=O)(=O)c3ccccc3)C2)s1
• InChI: InChI=1S/C17H22N4O3S3/c1-12(2)25-17-20-19-16(26-17)18-15(22)13-7-6-10-21(11-13)27(23,24)14-8-4-3-5-9-14/h3-5,8-9,12-13H,6-7,10-11H2,1-2H3,(H,18,19,22)
• InChIKey: BCLNTMDFWMIOBV-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 92.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.59
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide?

The IUPAC name of 1-(benzenesulfonyl)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide (CID 133167934) is 1-(benzenesulfonyl)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide.

What is the SMILES notation for 1-(benzenesulfonyl)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide?

The canonical SMILES for 1-(benzenesulfonyl)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide is CC(C)Sc1nnc(NC(=O)C2CCCN(S(=O)(=O)c3ccccc3)C2)s1.

What is the InChIKey of 1-(benzenesulfonyl)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide?

The InChIKey is BCLNTMDFWMIOBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3S3/c1-12(2)25-17-20-19-16(26-17)18-15(22)13-7-6-10-21(11-13)27(23,24)14-8-4-3-5-9-14/h3-5,8-9,12-13H,6-7,10-11H2,1-2H3,(H,18,19,22).

What are the key properties of 1-(benzenesulfonyl)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide?

1-(benzenesulfonyl)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide has a molecular weight of 426.59 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(benzenesulfonyl)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide is sourced from PubChem (CID 133167934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).