2-chloro-N-[5-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide

C23H26ClN5O3S2 — CID 133185016

About 2-chloro-N-[5-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide

2-chloro-N-[5-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 133185016) has the molecular formula C23H26ClN5O3S2 and a molecular weight of 520.08 g/mol. Its IUPAC name is 2-chloro-N-[5-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[5-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
• PubChem CID: 133185016
• Molecular Formula: C23H26ClN5O3S2
• Molecular Weight: 520.08 g/mol
• Exact Mass: 519.12
• IUPAC Name: 2-chloro-N-[5-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
• SMILES: CC1CCN(c2ccc(C(C)NS(=O)(=O)c3nnc(NC(=O)c4ccccc4Cl)s3)cc2)CC1
• InChI: InChI=1S/C23H26ClN5O3S2/c1-15-11-13-29(14-12-15)18-9-7-17(8-10-18)16(2)28-34(31,32)23-27-26-22(33-23)25-21(30)19-5-3-4-6-20(19)24/h3-10,15-16,28H,11-14H2,1-2H3,(H,25,26,30)
• InChIKey: UFWOXOUUFVPVCU-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 104.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.08
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?

The IUPAC name of 2-chloro-N-[5-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 133185016) is 2-chloro-N-[5-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide.

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

The canonical SMILES for 2-chloro-N-[5-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide is CC1CCN(c2ccc(C(C)NS(=O)(=O)c3nnc(NC(=O)c4ccccc4Cl)s3)cc2)CC1.

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

The InChIKey is UFWOXOUUFVPVCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5O3S2/c1-15-11-13-29(14-12-15)18-9-7-17(8-10-18)16(2)28-34(31,32)23-27-26-22(33-23)25-21(30)19-5-3-4-6-20(19)24/h3-10,15-16,28H,11-14H2,1-2H3,(H,25,26,30).

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

2-chloro-N-[5-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 520.08 g/mol, XLogP of 4.72, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[5-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 133185016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).