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

C21H21FN4O3S2 — CID 94088887

IUPAC5-[(3R)-1-(3-fluorophenyl)sulfonylpiperidin-3-yl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccccc1NC(=O)c1nnc([C@@H]2CCCN(S(=O)(=O)c3cccc(F)c3)C2)s1
InChIInChI=1S/C21H21FN4O3S2/c1-14-6-2-3-10-18(14)23-19(27)21-25-24-20(30-21)15-7-5-11-26(13-15)31(28,29)17-9-4-8-16(22)12-17/h2-4,6,8-10,12,15H,5,7,11,13H2,1H3,(H,23,27)/t15-/m1/s1
InChIKeyJTOSVLVDXKMWCZ-OAHLLOKOSA-N
MW460.56 g/mol
LogP3.81
Rot. Bonds5

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

5-[(3R)-1-(3-fluorophenyl)sulfonylpiperidin-3-yl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 94088887) has the molecular formula C21H21FN4O3S2 and a molecular weight of 460.56 g/mol. Its IUPAC name is 5-[(3R)-1-(3-fluorophenyl)sulfonylpiperidin-3-yl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[(3R)-1-(3-fluorophenyl)sulfonylpiperidin-3-yl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID94088887
Molecular FormulaC21H21FN4O3S2
Molecular Weight460.56 g/mol
Exact Mass460.10
IUPAC Name5-[(3R)-1-(3-fluorophenyl)sulfonylpiperidin-3-yl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccccc1NC(=O)c1nnc([C@@H]2CCCN(S(=O)(=O)c3cccc(F)c3)C2)s1
InChIInChI=1S/C21H21FN4O3S2/c1-14-6-2-3-10-18(14)23-19(27)21-25-24-20(30-21)15-7-5-11-26(13-15)31(28,29)17-9-4-8-16(22)12-17/h2-4,6,8-10,12,15H,5,7,11,13H2,1H3,(H,23,27)/t15-/m1/s1
InChIKeyJTOSVLVDXKMWCZ-OAHLLOKOSA-N
XLogP3.81
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(3S)-1-(3,4-dimethylphenyl)sulfonylpiperidin-3-yl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 94088880
N-(4-fluorophenyl)-5-[(3R)-1-(3-fluorophenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 94088739
5-[1-(4-acetamidophenyl)sulfonylpiperidin-3-yl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 50816723
5-[(3R)-1-(benzenesulfonyl)piperidin-3-yl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 94088994
N-(4-fluorophenyl)-5-[(3R)-1-(2-methylphenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 94088723
5-[(3R)-1-(3,5-dimethylphenyl)sulfonylpiperidin-3-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 94088761
5-[(3S)-1-(methylcarbamoyl)piperidin-3-yl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 92879509
N-(3-chlorophenyl)-5-[1-(3-chlorophenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 50816759
5-[1-(2-methylphenyl)sulfonylpiperidin-3-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 50816699
N-(3-chlorophenyl)-5-[(3R)-1-(3,4-dimethylphenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 94089064
N-(4-fluorophenyl)-5-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 50816624
N-(2-methylphenyl)-5-[(3R)-1-(phenylcarbamoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 92879452

Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-1-(3-fluorophenyl)sulfonylpiperidin-3-yl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[(3R)-1-(3-fluorophenyl)sulfonylpiperidin-3-yl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide (CID 94088887) is 5-[(3R)-1-(3-fluorophenyl)sulfonylpiperidin-3-yl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[(3R)-1-(3-fluorophenyl)sulfonylpiperidin-3-yl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[(3R)-1-(3-fluorophenyl)sulfonylpiperidin-3-yl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide is Cc1ccccc1NC(=O)c1nnc([C@@H]2CCCN(S(=O)(=O)c3cccc(F)c3)C2)s1.
What is the InChIKey of 5-[(3R)-1-(3-fluorophenyl)sulfonylpiperidin-3-yl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is JTOSVLVDXKMWCZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H21FN4O3S2/c1-14-6-2-3-10-18(14)23-19(27)21-25-24-20(30-21)15-7-5-11-26(13-15)31(28,29)17-9-4-8-16(22)12-17/h2-4,6,8-10,12,15H,5,7,11,13H2,1H3,(H,23,27)/t15-/m1/s1.
What are the key properties of 5-[(3R)-1-(3-fluorophenyl)sulfonylpiperidin-3-yl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide?
5-[(3R)-1-(3-fluorophenyl)sulfonylpiperidin-3-yl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 460.56 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-1-(3-fluorophenyl)sulfonylpiperidin-3-yl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 94088887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).