1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide

C22H22Cl2N4O3S2 — CID 133210379

About 1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide

1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide (PubChem CID 133210379) has the molecular formula C22H22Cl2N4O3S2 and a molecular weight of 525.48 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide
• PubChem CID: 133210379
• Molecular Formula: C22H22Cl2N4O3S2
• Molecular Weight: 525.48 g/mol
• Exact Mass: 524.05
• IUPAC Name: 1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide
• SMILES: Cc1ccc(-c2nnc(NC(=O)C3CCCN(S(=O)(=O)Cc4ccc(Cl)c(Cl)c4)C3)s2)cc1
• InChI: InChI=1S/C22H22Cl2N4O3S2/c1-14-4-7-16(8-5-14)21-26-27-22(32-21)25-20(29)17-3-2-10-28(12-17)33(30,31)13-15-6-9-18(23)19(24)11-15/h4-9,11,17H,2-3,10,12-13H2,1H3,(H,25,27,29)
• InChIKey: KJQPPOVXHRXZJG-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 92.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.48
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide?

The IUPAC name of 1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide (CID 133210379) is 1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide.

What is the SMILES notation for 1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide?

The canonical SMILES for 1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide is Cc1ccc(-c2nnc(NC(=O)C3CCCN(S(=O)(=O)Cc4ccc(Cl)c(Cl)c4)C3)s2)cc1.

What is the InChIKey of 1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide?

The InChIKey is KJQPPOVXHRXZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2N4O3S2/c1-14-4-7-16(8-5-14)21-26-27-22(32-21)25-20(29)17-3-2-10-28(12-17)33(30,31)13-15-6-9-18(23)19(24)11-15/h4-9,11,17H,2-3,10,12-13H2,1H3,(H,25,27,29).

What are the key properties of 1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide?

1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide has a molecular weight of 525.48 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide is sourced from PubChem (CID 133210379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).