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

C22H22F2N4O3S2 — CID 50818892

IUPACN-(2,4-difluorophenyl)-5-[1-(3,5-dimethylphenyl)sulfonylpiperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide
SMILESCc1cc(C)cc(S(=O)(=O)N2CCC(c3nnc(C(=O)Nc4ccc(F)cc4F)s3)CC2)c1
InChIInChI=1S/C22H22F2N4O3S2/c1-13-9-14(2)11-17(10-13)33(30,31)28-7-5-15(6-8-28)21-26-27-22(32-21)20(29)25-19-4-3-16(23)12-18(19)24/h3-4,9-12,15H,5-8H2,1-2H3,(H,25,29)
InChIKeyYRYUMAZTZPUOQY-UHFFFAOYSA-N
MW492.57 g/mol
LogP4.25
Rot. Bonds5

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

N-(2,4-difluorophenyl)-5-[1-(3,5-dimethylphenyl)sulfonylpiperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 50818892) has the molecular formula C22H22F2N4O3S2 and a molecular weight of 492.57 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-5-[1-(3,5-dimethylphenyl)sulfonylpiperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(2,4-difluorophenyl)-5-[1-(3,5-dimethylphenyl)sulfonylpiperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID50818892
Molecular FormulaC22H22F2N4O3S2
Molecular Weight492.57 g/mol
Exact Mass492.11
IUPAC NameN-(2,4-difluorophenyl)-5-[1-(3,5-dimethylphenyl)sulfonylpiperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide
SMILESCc1cc(C)cc(S(=O)(=O)N2CCC(c3nnc(C(=O)Nc4ccc(F)cc4F)s3)CC2)c1
InChIInChI=1S/C22H22F2N4O3S2/c1-13-9-14(2)11-17(10-13)33(30,31)28-7-5-15(6-8-28)21-26-27-22(32-21)20(29)25-19-4-3-16(23)12-18(19)24/h3-4,9-12,15H,5-8H2,1-2H3,(H,25,29)
InChIKeyYRYUMAZTZPUOQY-UHFFFAOYSA-N
XLogP4.25
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.57
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-(2,4-difluorophenyl)-5-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide
CID 50818872
N-(2,4-difluorophenyl)-5-[(2S)-1-(3,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95071621
5-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-N-(2-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 50818890
N-(2-fluorophenyl)-5-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide
CID 46376617
5-[(3R)-1-(3,5-dimethylphenyl)sulfonylpiperidin-3-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 94088761
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-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 53072841
5-[1-(3-cyanophenyl)sulfonylpiperidin-4-yl]-N-(2-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46376623
N-(2,4-difluorophenyl)-5-[1-(furan-2-carbonyl)piperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide
CID 46376462
5-[1-(3,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]-N-(2-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 53072918
N-(2,4-difluorophenyl)-5-[(2R)-1-(2,4,5-trimethylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95071609

Frequently Asked Questions

What is the IUPAC name of N-(2,4-difluorophenyl)-5-[1-(3,5-dimethylphenyl)sulfonylpiperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-(2,4-difluorophenyl)-5-[1-(3,5-dimethylphenyl)sulfonylpiperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide (CID 50818892) is N-(2,4-difluorophenyl)-5-[1-(3,5-dimethylphenyl)sulfonylpiperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-(2,4-difluorophenyl)-5-[1-(3,5-dimethylphenyl)sulfonylpiperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-(2,4-difluorophenyl)-5-[1-(3,5-dimethylphenyl)sulfonylpiperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide is Cc1cc(C)cc(S(=O)(=O)N2CCC(c3nnc(C(=O)Nc4ccc(F)cc4F)s3)CC2)c1.
What is the InChIKey of N-(2,4-difluorophenyl)-5-[1-(3,5-dimethylphenyl)sulfonylpiperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is YRYUMAZTZPUOQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N4O3S2/c1-13-9-14(2)11-17(10-13)33(30,31)28-7-5-15(6-8-28)21-26-27-22(32-21)20(29)25-19-4-3-16(23)12-18(19)24/h3-4,9-12,15H,5-8H2,1-2H3,(H,25,29).
What are the key properties of N-(2,4-difluorophenyl)-5-[1-(3,5-dimethylphenyl)sulfonylpiperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide?
N-(2,4-difluorophenyl)-5-[1-(3,5-dimethylphenyl)sulfonylpiperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 492.57 g/mol, XLogP of 4.25, 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-(3,5-dimethylphenyl)sulfonylpiperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 50818892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).