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

C23H24ClN5O2S — CID 20971216

IUPACN-(3-chlorophenyl)-5-[1-[(2,3-dimethylphenyl)carbamoyl]piperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide
SMILESCc1cccc(NC(=O)N2CCC(c3nnc(C(=O)Nc4cccc(Cl)c4)s3)CC2)c1C
InChIInChI=1S/C23H24ClN5O2S/c1-14-5-3-8-19(15(14)2)26-23(31)29-11-9-16(10-12-29)21-27-28-22(32-21)20(30)25-18-7-4-6-17(24)13-18/h3-8,13,16H,9-12H2,1-2H3,(H,25,30)(H,26,31)
InChIKeyITKBUYNOHRDCDI-UHFFFAOYSA-N
MW470.00 g/mol
LogP5.47
Rot. Bonds4

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

N-(3-chlorophenyl)-5-[1-[(2,3-dimethylphenyl)carbamoyl]piperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 20971216) has the molecular formula C23H24ClN5O2S and a molecular weight of 470.00 g/mol. Its IUPAC name is N-(3-chlorophenyl)-5-[1-[(2,3-dimethylphenyl)carbamoyl]piperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-5-[1-[(2,3-dimethylphenyl)carbamoyl]piperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID20971216
Molecular FormulaC23H24ClN5O2S
Molecular Weight470.00 g/mol
Exact Mass469.13
IUPAC NameN-(3-chlorophenyl)-5-[1-[(2,3-dimethylphenyl)carbamoyl]piperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide
SMILESCc1cccc(NC(=O)N2CCC(c3nnc(C(=O)Nc4cccc(Cl)c4)s3)CC2)c1C
InChIInChI=1S/C23H24ClN5O2S/c1-14-5-3-8-19(15(14)2)26-23(31)29-11-9-16(10-12-29)21-27-28-22(32-21)20(30)25-18-7-4-6-17(24)13-18/h3-8,13,16H,9-12H2,1-2H3,(H,25,30)(H,26,31)
InChIKeyITKBUYNOHRDCDI-UHFFFAOYSA-N
XLogP5.47
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.00
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[1-[(2,3-dimethylphenyl)carbamoyl]piperidin-4-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 46376537
N-(3-chlorophenyl)-5-[1-[(2,5-dimethylphenyl)carbamoyl]piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 46375967
N-(3-chlorophenyl)-5-[1-[(2,4-dimethylphenyl)carbamoyl]piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 46375975
5-[1-[(3-methylphenyl)carbamoyl]piperidin-4-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 50816367
N-(3-chlorophenyl)-5-(1-ethylsulfonylpiperidin-4-yl)-1,3,4-thiadiazole-2-carboxamide
CID 50818906
5-[1-[(5-chloro-2-methoxyphenyl)carbamoyl]piperidin-4-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 50816533
N-(3-chlorophenyl)-5-[1-(2-cyclopentylacetyl)piperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide
CID 50816521
N-(3-chlorophenyl)-5-[1-(3-methylphenyl)sulfonylpiperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide
CID 50818702
N-(3-chlorophenyl)-5-[1-(2-fluorobenzoyl)piperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide
CID 20971159
N-(3-chlorophenyl)-5-[(3S)-1-(2-methylbenzoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 94088629
5-[(3S)-1-[(5-chloro-2-methylphenyl)carbamoyl]piperidin-3-yl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 92879633
N-(3-chlorophenyl)-5-[(2S)-1-[(2,4-dimethylphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95070902

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-5-[1-[(2,3-dimethylphenyl)carbamoyl]piperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-(3-chlorophenyl)-5-[1-[(2,3-dimethylphenyl)carbamoyl]piperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide (CID 20971216) is N-(3-chlorophenyl)-5-[1-[(2,3-dimethylphenyl)carbamoyl]piperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-(3-chlorophenyl)-5-[1-[(2,3-dimethylphenyl)carbamoyl]piperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-(3-chlorophenyl)-5-[1-[(2,3-dimethylphenyl)carbamoyl]piperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide is Cc1cccc(NC(=O)N2CCC(c3nnc(C(=O)Nc4cccc(Cl)c4)s3)CC2)c1C.
What is the InChIKey of N-(3-chlorophenyl)-5-[1-[(2,3-dimethylphenyl)carbamoyl]piperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is ITKBUYNOHRDCDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN5O2S/c1-14-5-3-8-19(15(14)2)26-23(31)29-11-9-16(10-12-29)21-27-28-22(32-21)20(30)25-18-7-4-6-17(24)13-18/h3-8,13,16H,9-12H2,1-2H3,(H,25,30)(H,26,31).
What are the key properties of N-(3-chlorophenyl)-5-[1-[(2,3-dimethylphenyl)carbamoyl]piperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide?
N-(3-chlorophenyl)-5-[1-[(2,3-dimethylphenyl)carbamoyl]piperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 470.00 g/mol, XLogP of 5.47, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-5-[1-[(2,3-dimethylphenyl)carbamoyl]piperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 20971216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).