5-[1-[(2-chloro-4-methylphenyl)carbamoyl]piperidin-3-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide

C22H22ClN5O2S — CID 46376000

IUPAC5-[1-[(2-chloro-4-methylphenyl)carbamoyl]piperidin-3-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccc(NC(=O)N2CCCC(c3nnc(C(=O)Nc4ccccc4)s3)C2)c(Cl)c1
InChIInChI=1S/C22H22ClN5O2S/c1-14-9-10-18(17(23)12-14)25-22(30)28-11-5-6-15(13-28)20-26-27-21(31-20)19(29)24-16-7-3-2-4-8-16/h2-4,7-10,12,15H,5-6,11,13H2,1H3,(H,24,29)(H,25,30)
InChIKeyXAZGZXDCFVVMED-UHFFFAOYSA-N
MW455.97 g/mol
LogP5.16
Rot. Bonds4

About 5-[1-[(2-chloro-4-methylphenyl)carbamoyl]piperidin-3-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide

5-[1-[(2-chloro-4-methylphenyl)carbamoyl]piperidin-3-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide (PubChem CID 46376000) has the molecular formula C22H22ClN5O2S and a molecular weight of 455.97 g/mol. Its IUPAC name is 5-[1-[(2-chloro-4-methylphenyl)carbamoyl]piperidin-3-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[1-[(2-chloro-4-methylphenyl)carbamoyl]piperidin-3-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
PubChem CID46376000
Molecular FormulaC22H22ClN5O2S
Molecular Weight455.97 g/mol
Exact Mass455.12
IUPAC Name5-[1-[(2-chloro-4-methylphenyl)carbamoyl]piperidin-3-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccc(NC(=O)N2CCCC(c3nnc(C(=O)Nc4ccccc4)s3)C2)c(Cl)c1
InChIInChI=1S/C22H22ClN5O2S/c1-14-9-10-18(17(23)12-14)25-22(30)28-11-5-6-15(13-28)20-26-27-21(31-20)19(29)24-16-7-3-2-4-8-16/h2-4,7-10,12,15H,5-6,11,13H2,1H3,(H,24,29)(H,25,30)
InChIKeyXAZGZXDCFVVMED-UHFFFAOYSA-N
XLogP5.16
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.97
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(3R)-1-[(2,4-dimethylphenyl)carbamoyl]piperidin-3-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 92879754
5-[(3R)-1-[(2-chloro-4-methylphenyl)carbamoyl]piperidin-3-yl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 92879466
5-[1-[(2,5-dimethylphenyl)carbamoyl]piperidin-3-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 46375998
5-[(3R)-1-[(3,5-dimethylphenyl)carbamoyl]piperidin-3-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 92879722
N-(4-methylphenyl)-5-[(3R)-1-(phenylcarbamoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 92879518
5-[1-[(2-methoxy-5-methylphenyl)carbamoyl]piperidin-3-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 46376027
N-(3-chlorophenyl)-5-[1-[(2,4-dimethylphenyl)carbamoyl]piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 46375975
N-(3-chlorophenyl)-5-[1-[(2,5-dimethylphenyl)carbamoyl]piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 46375967
5-[(3S)-1-[(2,5-dimethylphenyl)carbamoyl]piperidin-3-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 92879531
5-[(3S)-1-[(2-bromophenyl)carbamoyl]piperidin-3-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 92879743
5-[(3R)-1-[(2-ethylphenyl)carbamoyl]piperidin-3-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 92879750
N-(2-methylphenyl)-5-[(3R)-1-(phenylcarbamoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 92879452

Frequently Asked Questions

What is the IUPAC name of 5-[1-[(2-chloro-4-methylphenyl)carbamoyl]piperidin-3-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[1-[(2-chloro-4-methylphenyl)carbamoyl]piperidin-3-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide (CID 46376000) is 5-[1-[(2-chloro-4-methylphenyl)carbamoyl]piperidin-3-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[1-[(2-chloro-4-methylphenyl)carbamoyl]piperidin-3-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[1-[(2-chloro-4-methylphenyl)carbamoyl]piperidin-3-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide is Cc1ccc(NC(=O)N2CCCC(c3nnc(C(=O)Nc4ccccc4)s3)C2)c(Cl)c1.
What is the InChIKey of 5-[1-[(2-chloro-4-methylphenyl)carbamoyl]piperidin-3-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is XAZGZXDCFVVMED-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O2S/c1-14-9-10-18(17(23)12-14)25-22(30)28-11-5-6-15(13-28)20-26-27-21(31-20)19(29)24-16-7-3-2-4-8-16/h2-4,7-10,12,15H,5-6,11,13H2,1H3,(H,24,29)(H,25,30).
What are the key properties of 5-[1-[(2-chloro-4-methylphenyl)carbamoyl]piperidin-3-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide?
5-[1-[(2-chloro-4-methylphenyl)carbamoyl]piperidin-3-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 455.97 g/mol, XLogP of 5.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(2-chloro-4-methylphenyl)carbamoyl]piperidin-3-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 46376000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).