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

C23H26N4O3S2 — CID 94088880

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

5-[(3S)-1-(3,4-dimethylphenyl)sulfonylpiperidin-3-yl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 94088880) has the molecular formula C23H26N4O3S2 and a molecular weight of 470.62 g/mol. Its IUPAC name is 5-[(3S)-1-(3,4-dimethylphenyl)sulfonylpiperidin-3-yl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(3S)-1-(3,4-dimethylphenyl)sulfonylpiperidin-3-yl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
• PubChem CID: 94088880
• Molecular Formula: C23H26N4O3S2
• Molecular Weight: 470.62 g/mol
• Exact Mass: 470.14
• IUPAC Name: 5-[(3S)-1-(3,4-dimethylphenyl)sulfonylpiperidin-3-yl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
• SMILES: Cc1ccc(S(=O)(=O)N2CCC[C@H](c3nnc(C(=O)Nc4ccccc4C)s3)C2)cc1C
• InChI: InChI=1S/C23H26N4O3S2/c1-15-10-11-19(13-17(15)3)32(29,30)27-12-6-8-18(14-27)22-25-26-23(31-22)21(28)24-20-9-5-4-7-16(20)2/h4-5,7,9-11,13,18H,6,8,12,14H2,1-3H3,(H,24,28)/t18-/m0/s1
• InChIKey: QTQTTZVVZGLEME-SFHVURJKSA-N
• XLogP: 4.28
• 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	470.62
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-[(3S)-1-(3,4-dimethylphenyl)sulfonylpiperidin-3-yl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide (CID 94088880) is 5-[(3S)-1-(3,4-dimethylphenyl)sulfonylpiperidin-3-yl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide.

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

The canonical SMILES for 5-[(3S)-1-(3,4-dimethylphenyl)sulfonylpiperidin-3-yl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide is Cc1ccc(S(=O)(=O)N2CCC[C@H](c3nnc(C(=O)Nc4ccccc4C)s3)C2)cc1C.

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

The InChIKey is QTQTTZVVZGLEME-SFHVURJKSA-N. The full InChI is InChI=1S/C23H26N4O3S2/c1-15-10-11-19(13-17(15)3)32(29,30)27-12-6-8-18(14-27)22-25-26-23(31-22)21(28)24-20-9-5-4-7-16(20)2/h4-5,7,9-11,13,18H,6,8,12,14H2,1-3H3,(H,24,28)/t18-/m0/s1.

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

5-[(3S)-1-(3,4-dimethylphenyl)sulfonylpiperidin-3-yl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 470.62 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3S)-1-(3,4-dimethylphenyl)sulfonylpiperidin-3-yl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 94088880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).