(E,2E)-2-[(cyclohexylamino)-methylsulfanylmethylidene]-5-oxo-5-(3-phenyl-1,2-oxazol-5-yl)pent-3-enenitrile

C22H23N3O2S — CID 143283546

IUPAC(E,2E)-2-[(cyclohexylamino)-methylsulfanylmethylidene]-5-oxo-5-(3-phenyl-1,2-oxazol-5-yl)pent-3-enenitrile
SMILESCS/C(NC1CCCCC1)=C(C#N)\C=C\C(=O)c1cc(-c2ccccc2)no1
InChIInChI=1S/C22H23N3O2S/c1-28-22(24-18-10-6-3-7-11-18)17(15-23)12-13-20(26)21-14-19(25-27-21)16-8-4-2-5-9-16/h2,4-5,8-9,12-14,18,24H,3,6-7,10-11H2,1H3/b13-12+,22-17+
InChIKeyQWIJVOVCCXCYJH-VERWFTJMSA-N
MW393.51 g/mol
LogP5.10
Rot. Bonds7

About (E,2E)-2-[(cyclohexylamino)-methylsulfanylmethylidene]-5-oxo-5-(3-phenyl-1,2-oxazol-5-yl)pent-3-enenitrile

(E,2E)-2-[(cyclohexylamino)-methylsulfanylmethylidene]-5-oxo-5-(3-phenyl-1,2-oxazol-5-yl)pent-3-enenitrile (PubChem CID 143283546) has the molecular formula C22H23N3O2S and a molecular weight of 393.51 g/mol. Its IUPAC name is (E,2E)-2-[(cyclohexylamino)-methylsulfanylmethylidene]-5-oxo-5-(3-phenyl-1,2-oxazol-5-yl)pent-3-enenitrile.

Molecular Properties

Compound Name(E,2E)-2-[(cyclohexylamino)-methylsulfanylmethylidene]-5-oxo-5-(3-phenyl-1,2-oxazol-5-yl)pent-3-enenitrile
PubChem CID143283546
Molecular FormulaC22H23N3O2S
Molecular Weight393.51 g/mol
Exact Mass393.15
IUPAC Name(E,2E)-2-[(cyclohexylamino)-methylsulfanylmethylidene]-5-oxo-5-(3-phenyl-1,2-oxazol-5-yl)pent-3-enenitrile
SMILESCS/C(NC1CCCCC1)=C(C#N)\C=C\C(=O)c1cc(-c2ccccc2)no1
InChIInChI=1S/C22H23N3O2S/c1-28-22(24-18-10-6-3-7-11-18)17(15-23)12-13-20(26)21-14-19(25-27-21)16-8-4-2-5-9-16/h2,4-5,8-9,12-14,18,24H,3,6-7,10-11H2,1H3/b13-12+,22-17+
InChIKeyQWIJVOVCCXCYJH-VERWFTJMSA-N
XLogP5.10
TPSA78.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.51
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

3-(dimethylamino)-1-(3-phenyl-1,2-oxazol-5-yl)prop-2-en-1-one
CID 2745542
N-cyclohexyl-3-(3-fluorophenyl)-1,2-oxazole-5-carboxamide
CID 46472289
[4-(methylamino)piperidin-1-yl]-(3-phenyl-1,2-oxazol-5-yl)methanone;hydrochloride
CID 119563333
ethyl 3-[4-(cyclohexylcarbamoylamino)phenyl]-1,2-oxazole-5-carboxylate
CID 67354653
N-(3-tert-butylcyclobutyl)-3-phenyl-1,2-oxazole-5-carboxamide
CID 121439934
N-[(1-cyanopyrrolidin-3-yl)methyl]-3-phenyl-1,2-oxazole-5-carboxamide
CID 129246891
1-(3-phenyl-1,2-oxazole-5-carbonyl)piperidine-2-carboxylic acid
CID 119176237
3-(4-methylphenyl)-N-piperidin-3-yl-1,2-oxazole-5-carboxamide
CID 119425159
3-(4-cycloheptylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117459623
[4-(1-methylimidazol-2-yl)piperidin-1-yl]-(3-phenyl-1,2-oxazol-5-yl)methanone
CID 70761884
1-cyclododecyl-3-(5-phenyl-1,2-oxazol-3-yl)urea
CID 108812610
N-(4-methylcyclohexyl)-3-(4-methylphenyl)-1,2-oxazole-5-carboxamide
CID 46427023

Frequently Asked Questions

What is the IUPAC name of (E,2E)-2-[(cyclohexylamino)-methylsulfanylmethylidene]-5-oxo-5-(3-phenyl-1,2-oxazol-5-yl)pent-3-enenitrile?
The IUPAC name of (E,2E)-2-[(cyclohexylamino)-methylsulfanylmethylidene]-5-oxo-5-(3-phenyl-1,2-oxazol-5-yl)pent-3-enenitrile (CID 143283546) is (E,2E)-2-[(cyclohexylamino)-methylsulfanylmethylidene]-5-oxo-5-(3-phenyl-1,2-oxazol-5-yl)pent-3-enenitrile.
What is the SMILES notation for (E,2E)-2-[(cyclohexylamino)-methylsulfanylmethylidene]-5-oxo-5-(3-phenyl-1,2-oxazol-5-yl)pent-3-enenitrile?
The canonical SMILES for (E,2E)-2-[(cyclohexylamino)-methylsulfanylmethylidene]-5-oxo-5-(3-phenyl-1,2-oxazol-5-yl)pent-3-enenitrile is CS/C(NC1CCCCC1)=C(C#N)\C=C\C(=O)c1cc(-c2ccccc2)no1.
What is the InChIKey of (E,2E)-2-[(cyclohexylamino)-methylsulfanylmethylidene]-5-oxo-5-(3-phenyl-1,2-oxazol-5-yl)pent-3-enenitrile?
The InChIKey is QWIJVOVCCXCYJH-VERWFTJMSA-N. The full InChI is InChI=1S/C22H23N3O2S/c1-28-22(24-18-10-6-3-7-11-18)17(15-23)12-13-20(26)21-14-19(25-27-21)16-8-4-2-5-9-16/h2,4-5,8-9,12-14,18,24H,3,6-7,10-11H2,1H3/b13-12+,22-17+.
What are the key properties of (E,2E)-2-[(cyclohexylamino)-methylsulfanylmethylidene]-5-oxo-5-(3-phenyl-1,2-oxazol-5-yl)pent-3-enenitrile?
(E,2E)-2-[(cyclohexylamino)-methylsulfanylmethylidene]-5-oxo-5-(3-phenyl-1,2-oxazol-5-yl)pent-3-enenitrile has a molecular weight of 393.51 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2E)-2-[(cyclohexylamino)-methylsulfanylmethylidene]-5-oxo-5-(3-phenyl-1,2-oxazol-5-yl)pent-3-enenitrile is sourced from PubChem (CID 143283546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).