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

C16H19ClN4O3S2 — CID 50818906

IUPACN-(3-chlorophenyl)-5-(1-ethylsulfonylpiperidin-4-yl)-1,3,4-thiadiazole-2-carboxamide
SMILESCCS(=O)(=O)N1CCC(c2nnc(C(=O)Nc3cccc(Cl)c3)s2)CC1
InChIInChI=1S/C16H19ClN4O3S2/c1-2-26(23,24)21-8-6-11(7-9-21)15-19-20-16(25-15)14(22)18-13-5-3-4-12(17)10-13/h3-5,10-11H,2,6-9H2,1H3,(H,18,22)
InChIKeyVKZJRXWRNIYLSY-UHFFFAOYSA-N
MW414.94 g/mol
LogP2.97
Rot. Bonds5

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

N-(3-chlorophenyl)-5-(1-ethylsulfonylpiperidin-4-yl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 50818906) has the molecular formula C16H19ClN4O3S2 and a molecular weight of 414.94 g/mol. Its IUPAC name is N-(3-chlorophenyl)-5-(1-ethylsulfonylpiperidin-4-yl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-5-(1-ethylsulfonylpiperidin-4-yl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID50818906
Molecular FormulaC16H19ClN4O3S2
Molecular Weight414.94 g/mol
Exact Mass414.06
IUPAC NameN-(3-chlorophenyl)-5-(1-ethylsulfonylpiperidin-4-yl)-1,3,4-thiadiazole-2-carboxamide
SMILESCCS(=O)(=O)N1CCC(c2nnc(C(=O)Nc3cccc(Cl)c3)s2)CC1
InChIInChI=1S/C16H19ClN4O3S2/c1-2-26(23,24)21-8-6-11(7-9-21)15-19-20-16(25-15)14(22)18-13-5-3-4-12(17)10-13/h3-5,10-11H,2,6-9H2,1H3,(H,18,22)
InChIKeyVKZJRXWRNIYLSY-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-(1-ethylsulfonylpiperidin-3-yl)-1,3,4-thiadiazole-2-carboxamide
CID 50816685
N-(3-chlorophenyl)-5-[(3S)-1-ethylsulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 94089054
N-(3-chlorophenyl)-5-[1-(3-methylphenyl)sulfonylpiperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide
CID 50818702
N-(3-chlorophenyl)-5-[1-(2-cyclopentylacetyl)piperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide
CID 50816521
5-[(3R)-1-butanoylpiperidin-3-yl]-N-(3-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 94088664
N-(3-chlorophenyl)-5-[1-[(2,3-dimethylphenyl)carbamoyl]piperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide
CID 20971216
N-(3-chlorophenyl)-5-[1-(3-chlorophenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 50816759
N-(3-chlorophenyl)-5-[1-(2-fluorobenzoyl)piperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide
CID 20971159
N-(3-chlorophenyl)-5-[(3R)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 94089048
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-[(3R)-1-(3,4-dimethylphenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 94089064

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-5-(1-ethylsulfonylpiperidin-4-yl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-(3-chlorophenyl)-5-(1-ethylsulfonylpiperidin-4-yl)-1,3,4-thiadiazole-2-carboxamide (CID 50818906) is N-(3-chlorophenyl)-5-(1-ethylsulfonylpiperidin-4-yl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-(3-chlorophenyl)-5-(1-ethylsulfonylpiperidin-4-yl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-(3-chlorophenyl)-5-(1-ethylsulfonylpiperidin-4-yl)-1,3,4-thiadiazole-2-carboxamide is CCS(=O)(=O)N1CCC(c2nnc(C(=O)Nc3cccc(Cl)c3)s2)CC1.
What is the InChIKey of N-(3-chlorophenyl)-5-(1-ethylsulfonylpiperidin-4-yl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is VKZJRXWRNIYLSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O3S2/c1-2-26(23,24)21-8-6-11(7-9-21)15-19-20-16(25-15)14(22)18-13-5-3-4-12(17)10-13/h3-5,10-11H,2,6-9H2,1H3,(H,18,22).
What are the key properties of N-(3-chlorophenyl)-5-(1-ethylsulfonylpiperidin-4-yl)-1,3,4-thiadiazole-2-carboxamide?
N-(3-chlorophenyl)-5-(1-ethylsulfonylpiperidin-4-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-4-yl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 50818906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).