N-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-piperidin-1-ylsulfonylbenzamide

C22H21ClN4O4S3 — CID 17308400

About N-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-piperidin-1-ylsulfonylbenzamide

N-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-piperidin-1-ylsulfonylbenzamide (PubChem CID 17308400) has the molecular formula C22H21ClN4O4S3 and a molecular weight of 537.09 g/mol. Its IUPAC name is N-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-piperidin-1-ylsulfonylbenzamide.

Molecular Properties

• Compound Name: N-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-piperidin-1-ylsulfonylbenzamide
• PubChem CID: 17308400
• Molecular Formula: C22H21ClN4O4S3
• Molecular Weight: 537.09 g/mol
• Exact Mass: 536.04
• IUPAC Name: N-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-piperidin-1-ylsulfonylbenzamide
• SMILES: O=C(CSc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)s1)c1ccc(Cl)cc1
• InChI: InChI=1S/C22H21ClN4O4S3/c23-17-8-4-15(5-9-17)19(28)14-32-22-26-25-21(33-22)24-20(29)16-6-10-18(11-7-16)34(30,31)27-12-2-1-3-13-27/h4-11H,1-3,12-14H2,(H,24,25,29)
• InChIKey: YYNQCIOHMPCEOF-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 109.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.09
LogP ≤ 5	4.59
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 N-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-piperidin-1-ylsulfonylbenzamide?

The IUPAC name of N-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-piperidin-1-ylsulfonylbenzamide (CID 17308400) is N-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-piperidin-1-ylsulfonylbenzamide.

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

The canonical SMILES for N-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-piperidin-1-ylsulfonylbenzamide is O=C(CSc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)s1)c1ccc(Cl)cc1.

What is the InChIKey of N-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-piperidin-1-ylsulfonylbenzamide?

The InChIKey is YYNQCIOHMPCEOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O4S3/c23-17-8-4-15(5-9-17)19(28)14-32-22-26-25-21(33-22)24-20(29)16-6-10-18(11-7-16)34(30,31)27-12-2-1-3-13-27/h4-11H,1-3,12-14H2,(H,24,25,29).

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

N-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-piperidin-1-ylsulfonylbenzamide has a molecular weight of 537.09 g/mol, XLogP of 4.59, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-piperidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 17308400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).