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

C22H23FN4O3S2 — CID 50818776

IUPAC5-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-N-(2-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC(c3nnc(C(=O)Nc4ccccc4F)s3)CC2)c(C)c1
InChIInChI=1S/C22H23FN4O3S2/c1-14-7-8-19(15(2)13-14)32(29,30)27-11-9-16(10-12-27)21-25-26-22(31-21)20(28)24-18-6-4-3-5-17(18)23/h3-8,13,16H,9-12H2,1-2H3,(H,24,28)
InChIKeyXRSVLVQTEJEANT-UHFFFAOYSA-N
MW474.58 g/mol
LogP4.11
Rot. Bonds5

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

5-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-N-(2-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 50818776) has the molecular formula C22H23FN4O3S2 and a molecular weight of 474.58 g/mol. Its IUPAC name is 5-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-N-(2-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-N-(2-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID50818776
Molecular FormulaC22H23FN4O3S2
Molecular Weight474.58 g/mol
Exact Mass474.12
IUPAC Name5-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-N-(2-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC(c3nnc(C(=O)Nc4ccccc4F)s3)CC2)c(C)c1
InChIInChI=1S/C22H23FN4O3S2/c1-14-7-8-19(15(2)13-14)32(29,30)27-11-9-16(10-12-27)21-25-26-22(31-21)20(28)24-18-6-4-3-5-17(18)23/h3-8,13,16H,9-12H2,1-2H3,(H,24,28)
InChIKeyXRSVLVQTEJEANT-UHFFFAOYSA-N
XLogP4.11
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.58
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
N-(2,4-difluorophenyl)-5-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide
CID 50818872
5-[1-(3-cyanophenyl)sulfonylpiperidin-4-yl]-N-(2-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46376623
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
N-(4-chlorophenyl)-5-[1-(2,4-dimethylphenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 50816576
5-[1-(3,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]-N-(2-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 53072918
N-(2-fluorophenyl)-5-[1-(propylcarbamoyl)piperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide
CID 50818947
5-[(2R)-1-(3-chloro-4-methylphenyl)sulfonylpyrrolidin-2-yl]-N-(2-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 95071626
N-(2-fluorophenyl)-5-[1-[(2S)-2-phenylbutanoyl]piperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide
CID 92895164
5-[(2S)-1-(2,4-difluorophenyl)sulfonylpyrrolidin-2-yl]-N-(2-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 95071709

Frequently Asked Questions

What is the IUPAC name of 5-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-N-(2-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-N-(2-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide (CID 50818776) is 5-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-N-(2-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-N-(2-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-N-(2-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide is Cc1ccc(S(=O)(=O)N2CCC(c3nnc(C(=O)Nc4ccccc4F)s3)CC2)c(C)c1.
What is the InChIKey of 5-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-N-(2-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is XRSVLVQTEJEANT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O3S2/c1-14-7-8-19(15(2)13-14)32(29,30)27-11-9-16(10-12-27)21-25-26-22(31-21)20(28)24-18-6-4-3-5-17(18)23/h3-8,13,16H,9-12H2,1-2H3,(H,24,28).
What are the key properties of 5-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-N-(2-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
5-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-N-(2-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 474.58 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-N-(2-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 50818776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).