N-(3-chlorophenyl)-5-[(3R)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide

C21H21ClN4O3S2 — CID 94089048

About N-(3-chlorophenyl)-5-[(3R)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide

N-(3-chlorophenyl)-5-[(3R)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 94089048) has the molecular formula C21H21ClN4O3S2 and a molecular weight of 477.01 g/mol. Its IUPAC name is N-(3-chlorophenyl)-5-[(3R)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

• Compound Name: N-(3-chlorophenyl)-5-[(3R)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
• PubChem CID: 94089048
• Molecular Formula: C21H21ClN4O3S2
• Molecular Weight: 477.01 g/mol
• Exact Mass: 476.07
• IUPAC Name: N-(3-chlorophenyl)-5-[(3R)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
• SMILES: Cc1ccc(S(=O)(=O)N2CCC[C@@H](c3nnc(C(=O)Nc4cccc(Cl)c4)s3)C2)cc1
• InChI: InChI=1S/C21H21ClN4O3S2/c1-14-7-9-18(10-8-14)31(28,29)26-11-3-4-15(13-26)20-24-25-21(30-20)19(27)23-17-6-2-5-16(22)12-17/h2,5-10,12,15H,3-4,11,13H2,1H3,(H,23,27)/t15-/m1/s1
• InChIKey: QSXMUNGTUOKZGE-OAHLLOKOSA-N
• XLogP: 4.32
• TPSA: 92.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.01
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-5-[(3R)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide?

The IUPAC name of N-(3-chlorophenyl)-5-[(3R)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide (CID 94089048) is N-(3-chlorophenyl)-5-[(3R)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide.

What is the SMILES notation for N-(3-chlorophenyl)-5-[(3R)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide?

The canonical SMILES for N-(3-chlorophenyl)-5-[(3R)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide is Cc1ccc(S(=O)(=O)N2CCC[C@@H](c3nnc(C(=O)Nc4cccc(Cl)c4)s3)C2)cc1.

What is the InChIKey of N-(3-chlorophenyl)-5-[(3R)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide?

The InChIKey is QSXMUNGTUOKZGE-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H21ClN4O3S2/c1-14-7-9-18(10-8-14)31(28,29)26-11-3-4-15(13-26)20-24-25-21(30-20)19(27)23-17-6-2-5-16(22)12-17/h2,5-10,12,15H,3-4,11,13H2,1H3,(H,23,27)/t15-/m1/s1.

What are the key properties of N-(3-chlorophenyl)-5-[(3R)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide?

N-(3-chlorophenyl)-5-[(3R)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 477.01 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chlorophenyl)-5-[(3R)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 94089048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).