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

C21H18FN5O3S2 — CID 46376623

IUPAC5-[1-(3-cyanophenyl)sulfonylpiperidin-4-yl]-N-(2-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESN#Cc1cccc(S(=O)(=O)N2CCC(c3nnc(C(=O)Nc4ccccc4F)s3)CC2)c1
InChIInChI=1S/C21H18FN5O3S2/c22-17-6-1-2-7-18(17)24-19(28)21-26-25-20(31-21)15-8-10-27(11-9-15)32(29,30)16-5-3-4-14(12-16)13-23/h1-7,12,15H,8-11H2,(H,24,28)
InChIKeyGYYKMBYTMJMMLW-UHFFFAOYSA-N
MW471.54 g/mol
LogP3.37
Rot. Bonds5

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

5-[1-(3-cyanophenyl)sulfonylpiperidin-4-yl]-N-(2-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 46376623) has the molecular formula C21H18FN5O3S2 and a molecular weight of 471.54 g/mol. Its IUPAC name is 5-[1-(3-cyanophenyl)sulfonylpiperidin-4-yl]-N-(2-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[1-(3-cyanophenyl)sulfonylpiperidin-4-yl]-N-(2-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID46376623
Molecular FormulaC21H18FN5O3S2
Molecular Weight471.54 g/mol
Exact Mass471.08
IUPAC Name5-[1-(3-cyanophenyl)sulfonylpiperidin-4-yl]-N-(2-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESN#Cc1cccc(S(=O)(=O)N2CCC(c3nnc(C(=O)Nc4ccccc4F)s3)CC2)c1
InChIInChI=1S/C21H18FN5O3S2/c22-17-6-1-2-7-18(17)24-19(28)21-26-25-20(31-21)15-8-10-27(11-9-15)32(29,30)16-5-3-4-14(12-16)13-23/h1-7,12,15H,8-11H2,(H,24,28)
InChIKeyGYYKMBYTMJMMLW-UHFFFAOYSA-N
XLogP3.37
TPSA116.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-[1-(benzenesulfonyl)piperidin-4-yl]-N-(2,4-difluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 50818682
N-(2-fluorophenyl)-5-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide
CID 46376617
5-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-N-(2-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 50818890
5-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-N-(2-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 50818776
N-(2,4-difluorophenyl)-5-[1-(3,5-dimethylphenyl)sulfonylpiperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide
CID 50818892
N-(1,3-benzodioxol-5-yl)-5-[(3S)-1-(3-cyanophenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 94089234
5-[(2S)-1-(3-cyanophenyl)sulfonylpyrrolidin-2-yl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 95071164
5-[(3R)-1-(3-fluorophenyl)sulfonylpiperidin-3-yl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 94088887
N-(2,4-difluorophenyl)-5-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide
CID 50818872
N-(3-chlorophenyl)-5-[1-(3-methylphenyl)sulfonylpiperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide
CID 50818702
N-(4-methoxyphenyl)-5-[1-(3-methylphenyl)sulfonylpiperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide
CID 50818812
N-(2-fluorophenyl)-5-[1-(propylcarbamoyl)piperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide
CID 50818947

Frequently Asked Questions

What is the IUPAC name of 5-[1-(3-cyanophenyl)sulfonylpiperidin-4-yl]-N-(2-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[1-(3-cyanophenyl)sulfonylpiperidin-4-yl]-N-(2-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide (CID 46376623) is 5-[1-(3-cyanophenyl)sulfonylpiperidin-4-yl]-N-(2-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[1-(3-cyanophenyl)sulfonylpiperidin-4-yl]-N-(2-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[1-(3-cyanophenyl)sulfonylpiperidin-4-yl]-N-(2-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide is N#Cc1cccc(S(=O)(=O)N2CCC(c3nnc(C(=O)Nc4ccccc4F)s3)CC2)c1.
What is the InChIKey of 5-[1-(3-cyanophenyl)sulfonylpiperidin-4-yl]-N-(2-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is GYYKMBYTMJMMLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5O3S2/c22-17-6-1-2-7-18(17)24-19(28)21-26-25-20(31-21)15-8-10-27(11-9-15)32(29,30)16-5-3-4-14(12-16)13-23/h1-7,12,15H,8-11H2,(H,24,28).
What are the key properties of 5-[1-(3-cyanophenyl)sulfonylpiperidin-4-yl]-N-(2-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
5-[1-(3-cyanophenyl)sulfonylpiperidin-4-yl]-N-(2-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 471.54 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(3-cyanophenyl)sulfonylpiperidin-4-yl]-N-(2-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 46376623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).