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

C22H22Cl2N4O4S2 — CID 133219294

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

1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide (PubChem CID 133219294) has the molecular formula C22H22Cl2N4O4S2 and a molecular weight of 541.48 g/mol. Its IUPAC name is 1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide
• PubChem CID: 133219294
• Molecular Formula: C22H22Cl2N4O4S2
• Molecular Weight: 541.48 g/mol
• Exact Mass: 540.05
• IUPAC Name: 1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide
• SMILES: COc1ccc(-c2nnc(NC(=O)C3CCCN(S(=O)(=O)Cc4ccc(Cl)cc4Cl)C3)s2)cc1
• InChI: InChI=1S/C22H22Cl2N4O4S2/c1-32-18-8-5-14(6-9-18)21-26-27-22(33-21)25-20(29)15-3-2-10-28(12-15)34(30,31)13-16-4-7-17(23)11-19(16)24/h4-9,11,15H,2-3,10,12-13H2,1H3,(H,25,27,29)
• InChIKey: BYLJCQRLXJHFIX-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 101.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.48
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide (CID 133219294) is 1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide.

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

The canonical SMILES for 1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide is COc1ccc(-c2nnc(NC(=O)C3CCCN(S(=O)(=O)Cc4ccc(Cl)cc4Cl)C3)s2)cc1.

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

The InChIKey is BYLJCQRLXJHFIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2N4O4S2/c1-32-18-8-5-14(6-9-18)21-26-27-22(33-21)25-20(29)15-3-2-10-28(12-15)34(30,31)13-16-4-7-17(23)11-19(16)24/h4-9,11,15H,2-3,10,12-13H2,1H3,(H,25,27,29).

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

1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide has a molecular weight of 541.48 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide is sourced from PubChem (CID 133219294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).