N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-1-ethylsulfonylpiperidine-3-carboxamide

C16H19ClN4O3S2 — CID 133210869

IUPACN-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-1-ethylsulfonylpiperidine-3-carboxamide
SMILESCCS(=O)(=O)N1CCCC(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)C1
InChIInChI=1S/C16H19ClN4O3S2/c1-2-26(23,24)21-9-3-4-12(10-21)14(22)18-16-20-19-15(25-16)11-5-7-13(17)8-6-11/h5-8,12H,2-4,9-10H2,1H3,(H,18,20,22)
InChIKeyWHCWJQJBZMXLPE-UHFFFAOYSA-N
MW414.94 g/mol
LogP2.86
Rot. Bonds5

About N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-1-ethylsulfonylpiperidine-3-carboxamide

N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-1-ethylsulfonylpiperidine-3-carboxamide (PubChem CID 133210869) has the molecular formula C16H19ClN4O3S2 and a molecular weight of 414.94 g/mol. Its IUPAC name is N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-1-ethylsulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-1-ethylsulfonylpiperidine-3-carboxamide
PubChem CID133210869
Molecular FormulaC16H19ClN4O3S2
Molecular Weight414.94 g/mol
Exact Mass414.06
IUPAC NameN-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-1-ethylsulfonylpiperidine-3-carboxamide
SMILESCCS(=O)(=O)N1CCCC(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)C1
InChIInChI=1S/C16H19ClN4O3S2/c1-2-26(23,24)21-9-3-4-12(10-21)14(22)18-16-20-19-15(25-16)11-5-7-13(17)8-6-11/h5-8,12H,2-4,9-10H2,1H3,(H,18,20,22)
InChIKeyWHCWJQJBZMXLPE-UHFFFAOYSA-N
XLogP2.86
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 ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3-chlorophenyl)methylsulfonyl]-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide
CID 133178482
1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide
CID 133210379
1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide
CID 133219294
(3S)-1-methylsulfonyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide
CID 124505189
N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]cyclopentanecarboxamide
CID 99635970
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-propylsulfonylpiperidine-3-carboxamide
CID 55755676
1-(dimethylsulfamoyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide
CID 133161587
1-[(4-chlorophenyl)methylsulfonyl]-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide
CID 133251895
N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 133187702
1-(4-chlorophenyl)sulfonyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide
CID 133189618
(3S)-1-(4-chlorophenyl)sulfonyl-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide
CID 100677788
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-1-[(4-chlorophenyl)methylsulfonyl]piperidine-3-carboxamide
CID 133235764

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-1-ethylsulfonylpiperidine-3-carboxamide?
The IUPAC name of N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-1-ethylsulfonylpiperidine-3-carboxamide (CID 133210869) is N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-1-ethylsulfonylpiperidine-3-carboxamide.
What is the SMILES notation for N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-1-ethylsulfonylpiperidine-3-carboxamide?
The canonical SMILES for N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-1-ethylsulfonylpiperidine-3-carboxamide is CCS(=O)(=O)N1CCCC(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)C1.
What is the InChIKey of N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-1-ethylsulfonylpiperidine-3-carboxamide?
The InChIKey is WHCWJQJBZMXLPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O3S2/c1-2-26(23,24)21-9-3-4-12(10-21)14(22)18-16-20-19-15(25-16)11-5-7-13(17)8-6-11/h5-8,12H,2-4,9-10H2,1H3,(H,18,20,22).
What are the key properties of N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-1-ethylsulfonylpiperidine-3-carboxamide?
N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-1-ethylsulfonylpiperidine-3-carboxamide has a molecular weight of 414.94 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-1-ethylsulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 133210869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).