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

C19H21ClN4O2S — CID 94088610

IUPACN-(3-chlorophenyl)-5-[(3S)-1-(cyclobutanecarbonyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(Nc1cccc(Cl)c1)c1nnc([C@H]2CCCN(C(=O)C3CCC3)C2)s1
InChIInChI=1S/C19H21ClN4O2S/c20-14-7-2-8-15(10-14)21-16(25)18-23-22-17(27-18)13-6-3-9-24(11-13)19(26)12-4-1-5-12/h2,7-8,10,12-13H,1,3-6,9,11H2,(H,21,25)/t13-/m0/s1
InChIKeyCPSSMFKXFLHXGV-ZDUSSCGKSA-N
MW404.92 g/mol
LogP3.95
Rot. Bonds4

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

N-(3-chlorophenyl)-5-[(3S)-1-(cyclobutanecarbonyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 94088610) has the molecular formula C19H21ClN4O2S and a molecular weight of 404.92 g/mol. Its IUPAC name is N-(3-chlorophenyl)-5-[(3S)-1-(cyclobutanecarbonyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-5-[(3S)-1-(cyclobutanecarbonyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID94088610
Molecular FormulaC19H21ClN4O2S
Molecular Weight404.92 g/mol
Exact Mass404.11
IUPAC NameN-(3-chlorophenyl)-5-[(3S)-1-(cyclobutanecarbonyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(Nc1cccc(Cl)c1)c1nnc([C@H]2CCCN(C(=O)C3CCC3)C2)s1
InChIInChI=1S/C19H21ClN4O2S/c20-14-7-2-8-15(10-14)21-16(25)18-23-22-17(27-18)13-6-3-9-24(11-13)19(26)12-4-1-5-12/h2,7-8,10,12-13H,1,3-6,9,11H2,(H,21,25)/t13-/m0/s1
InChIKeyCPSSMFKXFLHXGV-ZDUSSCGKSA-N
XLogP3.95
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.92
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-chlorophenyl)-5-[(3S)-1-(2-methylpropanoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 94088665
5-[1-(cyclopropanecarbonyl)piperidin-3-yl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 50817188
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-(3-fluorobenzoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 93070622
N-(3-chlorophenyl)-5-[(3S)-1-(2-methylbenzoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 94088629
N-(3-chlorophenyl)-5-[(3S)-1-ethylsulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 94089054
N-(3-chlorophenyl)-5-(1-ethylsulfonylpiperidin-3-yl)-1,3,4-thiadiazole-2-carboxamide
CID 50816685
N-(3-chlorophenyl)-5-[1-(3-chlorophenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 50816759
N-(3-chlorophenyl)-5-[1-(3,5-dimethoxybenzoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 50817173
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

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-5-[(3S)-1-(cyclobutanecarbonyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-(3-chlorophenyl)-5-[(3S)-1-(cyclobutanecarbonyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide (CID 94088610) is N-(3-chlorophenyl)-5-[(3S)-1-(cyclobutanecarbonyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-(3-chlorophenyl)-5-[(3S)-1-(cyclobutanecarbonyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-(3-chlorophenyl)-5-[(3S)-1-(cyclobutanecarbonyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide is O=C(Nc1cccc(Cl)c1)c1nnc([C@H]2CCCN(C(=O)C3CCC3)C2)s1.
What is the InChIKey of N-(3-chlorophenyl)-5-[(3S)-1-(cyclobutanecarbonyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is CPSSMFKXFLHXGV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H21ClN4O2S/c20-14-7-2-8-15(10-14)21-16(25)18-23-22-17(27-18)13-6-3-9-24(11-13)19(26)12-4-1-5-12/h2,7-8,10,12-13H,1,3-6,9,11H2,(H,21,25)/t13-/m0/s1.
What are the key properties of N-(3-chlorophenyl)-5-[(3S)-1-(cyclobutanecarbonyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide?
N-(3-chlorophenyl)-5-[(3S)-1-(cyclobutanecarbonyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 404.92 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-5-[(3S)-1-(cyclobutanecarbonyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 94088610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).