(1S)-N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohex-3-ene-1-carboxamide

C16H16ClN3O2 — CID 95628511

IUPAC(1S)-N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohex-3-ene-1-carboxamide
SMILESO=C(NCc1nc(-c2cccc(Cl)c2)no1)[C@@H]1CC=CCC1
InChIInChI=1S/C16H16ClN3O2/c17-13-8-4-7-12(9-13)15-19-14(22-20-15)10-18-16(21)11-5-2-1-3-6-11/h1-2,4,7-9,11H,3,5-6,10H2,(H,18,21)/t11-/m1/s1
InChIKeyXAQPSJJUKJBIKF-LLVKDONJSA-N
MW317.78 g/mol
LogP3.36
Rot. Bonds4

About (1S)-N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohex-3-ene-1-carboxamide

(1S)-N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohex-3-ene-1-carboxamide (PubChem CID 95628511) has the molecular formula C16H16ClN3O2 and a molecular weight of 317.78 g/mol. Its IUPAC name is (1S)-N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound Name(1S)-N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohex-3-ene-1-carboxamide
PubChem CID95628511
Molecular FormulaC16H16ClN3O2
Molecular Weight317.78 g/mol
Exact Mass317.09
IUPAC Name(1S)-N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohex-3-ene-1-carboxamide
SMILESO=C(NCc1nc(-c2cccc(Cl)c2)no1)[C@@H]1CC=CCC1
InChIInChI=1S/C16H16ClN3O2/c17-13-8-4-7-12(9-13)15-19-14(22-20-15)10-18-16(21)11-5-2-1-3-6-11/h1-2,4,7-9,11H,3,5-6,10H2,(H,18,21)/t11-/m1/s1
InChIKeyXAQPSJJUKJBIKF-LLVKDONJSA-N
XLogP3.36
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.78
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohex-3-ene-1-carboxamide
CID 56791232
(2S,4S)-N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120634138
trans-(1R,2R)-2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 125131397
(1S)-N-[[3-(5-methyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclohex-3-ene-1-carboxamide
CID 100758179
(2S,5R)-5-(aminomethyl)-N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]oxolane-2-carboxamide
CID 120793902
N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2,6-dichlorophenyl)propanamide
CID 100604670
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide;hydrochloride
CID 119792078
(2R,3S)-N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylmorpholine-3-carboxamide;hydrochloride
CID 120933610
N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenoxyacetamide
CID 56687229
N-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-[(1S)-cyclopent-2-en-1-yl]acetamide
CID 95627860
N-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperidine-3-carboxamide
CID 119326204
1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]propan-2-one
CID 63346434

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohex-3-ene-1-carboxamide?
The IUPAC name of (1S)-N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohex-3-ene-1-carboxamide (CID 95628511) is (1S)-N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohex-3-ene-1-carboxamide.
What is the SMILES notation for (1S)-N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohex-3-ene-1-carboxamide?
The canonical SMILES for (1S)-N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohex-3-ene-1-carboxamide is O=C(NCc1nc(-c2cccc(Cl)c2)no1)[C@@H]1CC=CCC1.
What is the InChIKey of (1S)-N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohex-3-ene-1-carboxamide?
The InChIKey is XAQPSJJUKJBIKF-LLVKDONJSA-N. The full InChI is InChI=1S/C16H16ClN3O2/c17-13-8-4-7-12(9-13)15-19-14(22-20-15)10-18-16(21)11-5-2-1-3-6-11/h1-2,4,7-9,11H,3,5-6,10H2,(H,18,21)/t11-/m1/s1.
What are the key properties of (1S)-N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohex-3-ene-1-carboxamide?
(1S)-N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohex-3-ene-1-carboxamide has a molecular weight of 317.78 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 95628511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).