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

C22H23ClN4O3S2 — CID 50816576

IUPACN-(4-chlorophenyl)-5-[1-(2,4-dimethylphenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCCC(c3nnc(C(=O)Nc4ccc(Cl)cc4)s3)C2)c(C)c1
InChIInChI=1S/C22H23ClN4O3S2/c1-14-5-10-19(15(2)12-14)32(29,30)27-11-3-4-16(13-27)21-25-26-22(31-21)20(28)24-18-8-6-17(23)7-9-18/h5-10,12,16H,3-4,11,13H2,1-2H3,(H,24,28)
InChIKeyXHEYBZQTWJIBGU-UHFFFAOYSA-N
MW491.04 g/mol
LogP4.63
Rot. Bonds5

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

N-(4-chlorophenyl)-5-[1-(2,4-dimethylphenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 50816576) has the molecular formula C22H23ClN4O3S2 and a molecular weight of 491.04 g/mol. Its IUPAC name is N-(4-chlorophenyl)-5-[1-(2,4-dimethylphenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-5-[1-(2,4-dimethylphenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID50816576
Molecular FormulaC22H23ClN4O3S2
Molecular Weight491.04 g/mol
Exact Mass490.09
IUPAC NameN-(4-chlorophenyl)-5-[1-(2,4-dimethylphenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCCC(c3nnc(C(=O)Nc4ccc(Cl)cc4)s3)C2)c(C)c1
InChIInChI=1S/C22H23ClN4O3S2/c1-14-5-10-19(15(2)12-14)32(29,30)27-11-3-4-16(13-27)21-25-26-22(31-21)20(28)24-18-8-6-17(23)7-9-18/h5-10,12,16H,3-4,11,13H2,1-2H3,(H,24,28)
InChIKeyXHEYBZQTWJIBGU-UHFFFAOYSA-N
XLogP4.63
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.04
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-chlorophenyl)-5-[(3R)-1-(2-methylphenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 94088812
5-[(3S)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 94088930
5-[1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 50816726
N-(4-chlorophenyl)-5-(1-methylsulfonylpiperidin-3-yl)-1,3,4-thiadiazole-2-carboxamide
CID 50816751
5-[1-(2-methylphenyl)sulfonylpiperidin-3-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 50816699
N-(4-fluorophenyl)-5-[(3R)-1-(2-methylphenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 94088723
5-[(3R)-1-(2,4-difluorophenyl)sulfonylpiperidin-3-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 94088752
5-[1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 50816674
5-[(3R)-1-(3,5-dimethylphenyl)sulfonylpiperidin-3-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 94088761
N-(4-fluorophenyl)-5-[(3R)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 94088715
N-(3-chlorophenyl)-5-[(3R)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 94089048
5-[(3R)-1-(4-acetylphenyl)sulfonylpiperidin-3-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 94088979

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-5-[1-(2,4-dimethylphenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-5-[1-(2,4-dimethylphenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide (CID 50816576) is N-(4-chlorophenyl)-5-[1-(2,4-dimethylphenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-5-[1-(2,4-dimethylphenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-5-[1-(2,4-dimethylphenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide is Cc1ccc(S(=O)(=O)N2CCCC(c3nnc(C(=O)Nc4ccc(Cl)cc4)s3)C2)c(C)c1.
What is the InChIKey of N-(4-chlorophenyl)-5-[1-(2,4-dimethylphenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is XHEYBZQTWJIBGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O3S2/c1-14-5-10-19(15(2)12-14)32(29,30)27-11-3-4-16(13-27)21-25-26-22(31-21)20(28)24-18-8-6-17(23)7-9-18/h5-10,12,16H,3-4,11,13H2,1-2H3,(H,24,28).
What are the key properties of N-(4-chlorophenyl)-5-[1-(2,4-dimethylphenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide?
N-(4-chlorophenyl)-5-[1-(2,4-dimethylphenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 491.04 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-5-[1-(2,4-dimethylphenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 50816576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).