5-[(3R)-1-(benzenesulfonyl)piperidin-3-yl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide

C20H19FN4O3S2 — CID 94088994

About 5-[(3R)-1-(benzenesulfonyl)piperidin-3-yl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide

5-[(3R)-1-(benzenesulfonyl)piperidin-3-yl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 94088994) has the molecular formula C20H19FN4O3S2 and a molecular weight of 446.53 g/mol. Its IUPAC name is 5-[(3R)-1-(benzenesulfonyl)piperidin-3-yl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(3R)-1-(benzenesulfonyl)piperidin-3-yl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
• PubChem CID: 94088994
• Molecular Formula: C20H19FN4O3S2
• Molecular Weight: 446.53 g/mol
• Exact Mass: 446.09
• IUPAC Name: 5-[(3R)-1-(benzenesulfonyl)piperidin-3-yl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
• SMILES: O=C(Nc1cccc(F)c1)c1nnc([C@@H]2CCCN(S(=O)(=O)c3ccccc3)C2)s1
• InChI: InChI=1S/C20H19FN4O3S2/c21-15-7-4-8-16(12-15)22-18(26)20-24-23-19(29-20)14-6-5-11-25(13-14)30(27,28)17-9-2-1-3-10-17/h1-4,7-10,12,14H,5-6,11,13H2,(H,22,26)/t14-/m1/s1
• InChIKey: YGTUWPXZKVAPAP-CQSZACIVSA-N
• XLogP: 3.50
• TPSA: 92.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.53
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-1-(benzenesulfonyl)piperidin-3-yl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?

The IUPAC name of 5-[(3R)-1-(benzenesulfonyl)piperidin-3-yl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide (CID 94088994) is 5-[(3R)-1-(benzenesulfonyl)piperidin-3-yl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide.

What is the SMILES notation for 5-[(3R)-1-(benzenesulfonyl)piperidin-3-yl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?

The canonical SMILES for 5-[(3R)-1-(benzenesulfonyl)piperidin-3-yl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide is O=C(Nc1cccc(F)c1)c1nnc([C@@H]2CCCN(S(=O)(=O)c3ccccc3)C2)s1.

What is the InChIKey of 5-[(3R)-1-(benzenesulfonyl)piperidin-3-yl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?

The InChIKey is YGTUWPXZKVAPAP-CQSZACIVSA-N. The full InChI is InChI=1S/C20H19FN4O3S2/c21-15-7-4-8-16(12-15)22-18(26)20-24-23-19(29-20)14-6-5-11-25(13-14)30(27,28)17-9-2-1-3-10-17/h1-4,7-10,12,14H,5-6,11,13H2,(H,22,26)/t14-/m1/s1.

What are the key properties of 5-[(3R)-1-(benzenesulfonyl)piperidin-3-yl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?

5-[(3R)-1-(benzenesulfonyl)piperidin-3-yl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 446.53 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3R)-1-(benzenesulfonyl)piperidin-3-yl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 94088994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).