N-(3-chlorophenyl)-5-(1-ethylsulfonylpiperidin-3-yl)-1,3,4-thiadiazole-2-carboxamide

C16H19ClN4O3S2 — CID 50816685

IUPACN-(3-chlorophenyl)-5-(1-ethylsulfonylpiperidin-3-yl)-1,3,4-thiadiazole-2-carboxamide
SMILESCCS(=O)(=O)N1CCCC(c2nnc(C(=O)Nc3cccc(Cl)c3)s2)C1
InChIInChI=1S/C16H19ClN4O3S2/c1-2-26(23,24)21-8-4-5-11(10-21)15-19-20-16(25-15)14(22)18-13-7-3-6-12(17)9-13/h3,6-7,9,11H,2,4-5,8,10H2,1H3,(H,18,22)
InChIKeyYODIJDJSLKMNJY-UHFFFAOYSA-N
MW414.94 g/mol
LogP2.97
Rot. Bonds5

About N-(3-chlorophenyl)-5-(1-ethylsulfonylpiperidin-3-yl)-1,3,4-thiadiazole-2-carboxamide

N-(3-chlorophenyl)-5-(1-ethylsulfonylpiperidin-3-yl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 50816685) has the molecular formula C16H19ClN4O3S2 and a molecular weight of 414.94 g/mol. Its IUPAC name is N-(3-chlorophenyl)-5-(1-ethylsulfonylpiperidin-3-yl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-5-(1-ethylsulfonylpiperidin-3-yl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID50816685
Molecular FormulaC16H19ClN4O3S2
Molecular Weight414.94 g/mol
Exact Mass414.06
IUPAC NameN-(3-chlorophenyl)-5-(1-ethylsulfonylpiperidin-3-yl)-1,3,4-thiadiazole-2-carboxamide
SMILESCCS(=O)(=O)N1CCCC(c2nnc(C(=O)Nc3cccc(Cl)c3)s2)C1
InChIInChI=1S/C16H19ClN4O3S2/c1-2-26(23,24)21-8-4-5-11(10-21)15-19-20-16(25-15)14(22)18-13-7-3-6-12(17)9-13/h3,6-7,9,11H,2,4-5,8,10H2,1H3,(H,18,22)
InChIKeyYODIJDJSLKMNJY-UHFFFAOYSA-N
XLogP2.97
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.94
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-chlorophenyl)-5-[(3S)-1-ethylsulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 94089054
N-(3-chlorophenyl)-5-(1-ethylsulfonylpiperidin-4-yl)-1,3,4-thiadiazole-2-carboxamide
CID 50818906
5-(1-ethylsulfonylpiperidin-3-yl)-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 50816671
N-(3-chlorophenyl)-5-[1-(3-chlorophenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 50816759
N-(3-chlorophenyl)-5-[(3R)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 94089048
N-(3-chlorophenyl)-5-[(3R)-1-(3,4-dimethylphenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 94089064
5-[(3R)-1-butanoylpiperidin-3-yl]-N-(3-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 94088664
N-(3-chlorophenyl)-5-[(3S)-1-(3-methylbutanoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 94088643
N-(3-chlorophenyl)-5-[(3S)-1-(2-methylpropanoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 94088665
N-(3-chlorophenyl)-5-[(3S)-1-(cyclobutanecarbonyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 94088610
N-(3-chlorophenyl)-5-[1-(4-ethoxybenzoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 50817044
N-(3-chlorophenyl)-5-[(3S)-1-(3-fluorobenzoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 93070622

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-5-(1-ethylsulfonylpiperidin-3-yl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-(3-chlorophenyl)-5-(1-ethylsulfonylpiperidin-3-yl)-1,3,4-thiadiazole-2-carboxamide (CID 50816685) is N-(3-chlorophenyl)-5-(1-ethylsulfonylpiperidin-3-yl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-(3-chlorophenyl)-5-(1-ethylsulfonylpiperidin-3-yl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-(3-chlorophenyl)-5-(1-ethylsulfonylpiperidin-3-yl)-1,3,4-thiadiazole-2-carboxamide is CCS(=O)(=O)N1CCCC(c2nnc(C(=O)Nc3cccc(Cl)c3)s2)C1.
What is the InChIKey of N-(3-chlorophenyl)-5-(1-ethylsulfonylpiperidin-3-yl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is YODIJDJSLKMNJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O3S2/c1-2-26(23,24)21-8-4-5-11(10-21)15-19-20-16(25-15)14(22)18-13-7-3-6-12(17)9-13/h3,6-7,9,11H,2,4-5,8,10H2,1H3,(H,18,22).
What are the key properties of N-(3-chlorophenyl)-5-(1-ethylsulfonylpiperidin-3-yl)-1,3,4-thiadiazole-2-carboxamide?
N-(3-chlorophenyl)-5-(1-ethylsulfonylpiperidin-3-yl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 414.94 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-5-(1-ethylsulfonylpiperidin-3-yl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 50816685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).