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

C21H19F3N4O3S2 — CID 50818872

IUPACN-(2,4-difluorophenyl)-5-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccc(F)cc1S(=O)(=O)N1CCC(c2nnc(C(=O)Nc3ccc(F)cc3F)s2)CC1
InChIInChI=1S/C21H19F3N4O3S2/c1-12-2-3-15(23)11-18(12)33(30,31)28-8-6-13(7-9-28)20-26-27-21(32-20)19(29)25-17-5-4-14(22)10-16(17)24/h2-5,10-11,13H,6-9H2,1H3,(H,25,29)
InChIKeySTMWJECEXACYPP-UHFFFAOYSA-N
MW496.54 g/mol
LogP4.08
Rot. Bonds5

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

N-(2,4-difluorophenyl)-5-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 50818872) has the molecular formula C21H19F3N4O3S2 and a molecular weight of 496.54 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-5-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(2,4-difluorophenyl)-5-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID50818872
Molecular FormulaC21H19F3N4O3S2
Molecular Weight496.54 g/mol
Exact Mass496.09
IUPAC NameN-(2,4-difluorophenyl)-5-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccc(F)cc1S(=O)(=O)N1CCC(c2nnc(C(=O)Nc3ccc(F)cc3F)s2)CC1
InChIInChI=1S/C21H19F3N4O3S2/c1-12-2-3-15(23)11-18(12)33(30,31)28-8-6-13(7-9-28)20-26-27-21(32-20)19(29)25-17-5-4-14(22)10-16(17)24/h2-5,10-11,13H,6-9H2,1H3,(H,25,29)
InChIKeySTMWJECEXACYPP-UHFFFAOYSA-N
XLogP4.08
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.54
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-N-(2-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 50818890
N-(2,4-difluorophenyl)-5-[1-(3,5-dimethylphenyl)sulfonylpiperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide
CID 50818892
5-[1-(benzenesulfonyl)piperidin-4-yl]-N-(2,4-difluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 50818682
5-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-N-(2-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 50818776
N-(2-fluorophenyl)-5-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide
CID 46376617
N-(2,4-difluorophenyl)-5-[(2R)-1-(2,4,5-trimethylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95071609
5-[1-(2,5-difluorophenyl)sulfonylpiperidin-4-yl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 50818811
N-(2,4-difluorophenyl)-5-[1-(2,5-difluorophenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 53072865
N-(1,3-benzodioxol-5-yl)-5-[1-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide
CID 50818913
N-(2,4-difluorophenyl)-5-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 53072841
N-(2,4-difluorophenyl)-5-[(2S)-1-(3,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95071621
N-(2,4-difluorophenyl)-5-[1-(furan-2-carbonyl)piperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide
CID 46376462

Frequently Asked Questions

What is the IUPAC name of N-(2,4-difluorophenyl)-5-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-(2,4-difluorophenyl)-5-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide (CID 50818872) is N-(2,4-difluorophenyl)-5-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-(2,4-difluorophenyl)-5-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-(2,4-difluorophenyl)-5-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide is Cc1ccc(F)cc1S(=O)(=O)N1CCC(c2nnc(C(=O)Nc3ccc(F)cc3F)s2)CC1.
What is the InChIKey of N-(2,4-difluorophenyl)-5-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is STMWJECEXACYPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O3S2/c1-12-2-3-15(23)11-18(12)33(30,31)28-8-6-13(7-9-28)20-26-27-21(32-20)19(29)25-17-5-4-14(22)10-16(17)24/h2-5,10-11,13H,6-9H2,1H3,(H,25,29).
What are the key properties of N-(2,4-difluorophenyl)-5-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide?
N-(2,4-difluorophenyl)-5-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 496.54 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-difluorophenyl)-5-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 50818872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).