2-chloro-N-[5-[[4-(piperidine-1-carbonyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide

C21H20ClN5O4S2 — CID 100700425

About 2-chloro-N-[5-[[4-(piperidine-1-carbonyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide

2-chloro-N-[5-[[4-(piperidine-1-carbonyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 100700425) has the molecular formula C21H20ClN5O4S2 and a molecular weight of 506.01 g/mol. Its IUPAC name is 2-chloro-N-[5-[[4-(piperidine-1-carbonyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[5-[[4-(piperidine-1-carbonyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
• PubChem CID: 100700425
• Molecular Formula: C21H20ClN5O4S2
• Molecular Weight: 506.01 g/mol
• Exact Mass: 505.06
• IUPAC Name: 2-chloro-N-[5-[[4-(piperidine-1-carbonyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
• SMILES: O=C(Nc1nnc(S(=O)(=O)Nc2ccc(C(=O)N3CCCCC3)cc2)s1)c1ccccc1Cl
• InChI: InChI=1S/C21H20ClN5O4S2/c22-17-7-3-2-6-16(17)18(28)23-20-24-25-21(32-20)33(30,31)26-15-10-8-14(9-11-15)19(29)27-12-4-1-5-13-27/h2-3,6-11,26H,1,4-5,12-13H2,(H,23,24,28)
• InChIKey: VSWVIYMAWMXYQB-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 121.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.01
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	2
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 2-chloro-N-[5-[[4-(piperidine-1-carbonyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?

The IUPAC name of 2-chloro-N-[5-[[4-(piperidine-1-carbonyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 100700425) is 2-chloro-N-[5-[[4-(piperidine-1-carbonyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide.

What is the SMILES notation for 2-chloro-N-[5-[[4-(piperidine-1-carbonyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?

The canonical SMILES for 2-chloro-N-[5-[[4-(piperidine-1-carbonyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide is O=C(Nc1nnc(S(=O)(=O)Nc2ccc(C(=O)N3CCCCC3)cc2)s1)c1ccccc1Cl.

What is the InChIKey of 2-chloro-N-[5-[[4-(piperidine-1-carbonyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?

The InChIKey is VSWVIYMAWMXYQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O4S2/c22-17-7-3-2-6-16(17)18(28)23-20-24-25-21(32-20)33(30,31)26-15-10-8-14(9-11-15)19(29)27-12-4-1-5-13-27/h2-3,6-11,26H,1,4-5,12-13H2,(H,23,24,28).

What are the key properties of 2-chloro-N-[5-[[4-(piperidine-1-carbonyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?

2-chloro-N-[5-[[4-(piperidine-1-carbonyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 506.01 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[5-[[4-(piperidine-1-carbonyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 100700425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).