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

C22H24ClN5O3S2 — CID 100715371

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

4-chloro-N-[5-[[4-[(3R)-3-methylpiperidin-1-yl]phenyl]methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 100715371) has the molecular formula C22H24ClN5O3S2 and a molecular weight of 506.05 g/mol. Its IUPAC name is 4-chloro-N-[5-[[4-[(3R)-3-methylpiperidin-1-yl]phenyl]methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[5-[[4-[(3R)-3-methylpiperidin-1-yl]phenyl]methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
• PubChem CID: 100715371
• Molecular Formula: C22H24ClN5O3S2
• Molecular Weight: 506.05 g/mol
• Exact Mass: 505.10
• IUPAC Name: 4-chloro-N-[5-[[4-[(3R)-3-methylpiperidin-1-yl]phenyl]methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
• SMILES: C[C@@H]1CCCN(c2ccc(CNS(=O)(=O)c3nnc(NC(=O)c4ccc(Cl)cc4)s3)cc2)C1
• InChI: InChI=1S/C22H24ClN5O3S2/c1-15-3-2-12-28(14-15)19-10-4-16(5-11-19)13-24-33(30,31)22-27-26-21(32-22)25-20(29)17-6-8-18(23)9-7-17/h4-11,15,24H,2-3,12-14H2,1H3,(H,25,26,29)/t15-/m1/s1
• InChIKey: WBHYNERPBNOWHV-OAHLLOKOSA-N
• XLogP: 4.16
• TPSA: 104.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.05
LogP ≤ 5	4.16
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 4-chloro-N-[5-[[4-[(3R)-3-methylpiperidin-1-yl]phenyl]methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?

The IUPAC name of 4-chloro-N-[5-[[4-[(3R)-3-methylpiperidin-1-yl]phenyl]methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 100715371) is 4-chloro-N-[5-[[4-[(3R)-3-methylpiperidin-1-yl]phenyl]methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide.

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

The canonical SMILES for 4-chloro-N-[5-[[4-[(3R)-3-methylpiperidin-1-yl]phenyl]methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide is C[C@@H]1CCCN(c2ccc(CNS(=O)(=O)c3nnc(NC(=O)c4ccc(Cl)cc4)s3)cc2)C1.

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

The InChIKey is WBHYNERPBNOWHV-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H24ClN5O3S2/c1-15-3-2-12-28(14-15)19-10-4-16(5-11-19)13-24-33(30,31)22-27-26-21(32-22)25-20(29)17-6-8-18(23)9-7-17/h4-11,15,24H,2-3,12-14H2,1H3,(H,25,26,29)/t15-/m1/s1.

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

4-chloro-N-[5-[[4-[(3R)-3-methylpiperidin-1-yl]phenyl]methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 506.05 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[5-[[4-[(3R)-3-methylpiperidin-1-yl]phenyl]methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 100715371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).