1-(4-chlorophenyl)sulfonyl-N-[5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide

C20H26ClN5O4S3 — CID 3718398

About 1-(4-chlorophenyl)sulfonyl-N-[5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide

1-(4-chlorophenyl)sulfonyl-N-[5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide (PubChem CID 3718398) has the molecular formula C20H26ClN5O4S3 and a molecular weight of 532.11 g/mol. Its IUPAC name is 1-(4-chlorophenyl)sulfonyl-N-[5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-(4-chlorophenyl)sulfonyl-N-[5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
• PubChem CID: 3718398
• Molecular Formula: C20H26ClN5O4S3
• Molecular Weight: 532.11 g/mol
• Exact Mass: 531.08
• IUPAC Name: 1-(4-chlorophenyl)sulfonyl-N-[5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
• SMILES: CCN(CC)C(=O)CSc1nnc(NC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)s1
• InChI: InChI=1S/C20H26ClN5O4S3/c1-3-25(4-2)17(27)13-31-20-24-23-19(32-20)22-18(28)14-9-11-26(12-10-14)33(29,30)16-7-5-15(21)6-8-16/h5-8,14H,3-4,9-13H2,1-2H3,(H,22,23,28)
• InChIKey: JKVXNMUIILAHCD-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 112.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.11
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-(4-chlorophenyl)sulfonyl-N-[5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide?

The IUPAC name of 1-(4-chlorophenyl)sulfonyl-N-[5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide (CID 3718398) is 1-(4-chlorophenyl)sulfonyl-N-[5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide.

What is the SMILES notation for 1-(4-chlorophenyl)sulfonyl-N-[5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide?

The canonical SMILES for 1-(4-chlorophenyl)sulfonyl-N-[5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide is CCN(CC)C(=O)CSc1nnc(NC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)s1.

What is the InChIKey of 1-(4-chlorophenyl)sulfonyl-N-[5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide?

The InChIKey is JKVXNMUIILAHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN5O4S3/c1-3-25(4-2)17(27)13-31-20-24-23-19(32-20)22-18(28)14-9-11-26(12-10-14)33(29,30)16-7-5-15(21)6-8-16/h5-8,14H,3-4,9-13H2,1-2H3,(H,22,23,28).

What are the key properties of 1-(4-chlorophenyl)sulfonyl-N-[5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide?

1-(4-chlorophenyl)sulfonyl-N-[5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide has a molecular weight of 532.11 g/mol, XLogP of 3.19, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chlorophenyl)sulfonyl-N-[5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 3718398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).