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

C22H23ClN4O3S2 — CID 94089064

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

N-(3-chlorophenyl)-5-[(3R)-1-(3,4-dimethylphenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 94089064) has the molecular formula C22H23ClN4O3S2 and a molecular weight of 491.04 g/mol. Its IUPAC name is N-(3-chlorophenyl)-5-[(3R)-1-(3,4-dimethylphenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

• Compound Name: N-(3-chlorophenyl)-5-[(3R)-1-(3,4-dimethylphenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
• PubChem CID: 94089064
• Molecular Formula: C22H23ClN4O3S2
• Molecular Weight: 491.04 g/mol
• Exact Mass: 490.09
• IUPAC Name: N-(3-chlorophenyl)-5-[(3R)-1-(3,4-dimethylphenyl)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)cc1C
• InChI: InChI=1S/C22H23ClN4O3S2/c1-14-8-9-19(11-15(14)2)32(29,30)27-10-4-5-16(13-27)21-25-26-22(31-21)20(28)24-18-7-3-6-17(23)12-18/h3,6-9,11-12,16H,4-5,10,13H2,1-2H3,(H,24,28)/t16-/m1/s1
• InChIKey: MFFMFUAYUXTSEF-MRXNPFEDSA-N
• XLogP: 4.63
• TPSA: 92.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.04
LogP ≤ 5	4.63
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-(3,4-dimethylphenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide?

The IUPAC name of N-(3-chlorophenyl)-5-[(3R)-1-(3,4-dimethylphenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide (CID 94089064) is N-(3-chlorophenyl)-5-[(3R)-1-(3,4-dimethylphenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide.

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

The canonical SMILES for N-(3-chlorophenyl)-5-[(3R)-1-(3,4-dimethylphenyl)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)cc1C.

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

The InChIKey is MFFMFUAYUXTSEF-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H23ClN4O3S2/c1-14-8-9-19(11-15(14)2)32(29,30)27-10-4-5-16(13-27)21-25-26-22(31-21)20(28)24-18-7-3-6-17(23)12-18/h3,6-9,11-12,16H,4-5,10,13H2,1-2H3,(H,24,28)/t16-/m1/s1.

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

N-(3-chlorophenyl)-5-[(3R)-1-(3,4-dimethylphenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 491.04 g/mol, XLogP of 4.63, 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-(3,4-dimethylphenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 94089064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).