(E)-3-[4-(cyanomethoxy)phenyl]-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]prop-2-enamide

C23H24N2O3S — CID 86961739

IUPAC(E)-3-[4-(cyanomethoxy)phenyl]-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]prop-2-enamide
SMILESN#CCOc1ccc(/C=C/C(=O)Nc2cccc(CSC3CCOCC3)c2)cc1
InChIInChI=1S/C23H24N2O3S/c24-12-15-28-21-7-4-18(5-8-21)6-9-23(26)25-20-3-1-2-19(16-20)17-29-22-10-13-27-14-11-22/h1-9,16,22H,10-11,13-15,17H2,(H,25,26)/b9-6+
InChIKeyVERTXTLOVAIMCU-RMKNXTFCSA-N
MW408.52 g/mol
LogP4.65
Rot. Bonds8

About (E)-3-[4-(cyanomethoxy)phenyl]-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]prop-2-enamide

(E)-3-[4-(cyanomethoxy)phenyl]-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]prop-2-enamide (PubChem CID 86961739) has the molecular formula C23H24N2O3S and a molecular weight of 408.52 g/mol. Its IUPAC name is (E)-3-[4-(cyanomethoxy)phenyl]-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(cyanomethoxy)phenyl]-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]prop-2-enamide
PubChem CID86961739
Molecular FormulaC23H24N2O3S
Molecular Weight408.52 g/mol
Exact Mass408.15
IUPAC Name(E)-3-[4-(cyanomethoxy)phenyl]-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]prop-2-enamide
SMILESN#CCOc1ccc(/C=C/C(=O)Nc2cccc(CSC3CCOCC3)c2)cc1
InChIInChI=1S/C23H24N2O3S/c24-12-15-28-21-7-4-18(5-8-21)6-9-23(26)25-20-3-1-2-19(16-20)17-29-22-10-13-27-14-11-22/h1-9,16,22H,10-11,13-15,17H2,(H,25,26)/b9-6+
InChIKeyVERTXTLOVAIMCU-RMKNXTFCSA-N
XLogP4.65
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-ethoxyphenyl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]prop-2-enamide
CID 86961651
(E)-3-[4-(cyanomethoxy)phenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 26909206
4-[(E)-3-[3-(cyanomethoxy)anilino]-3-oxoprop-1-enyl]-N-cyclopropylbenzamide
CID 55800283
(E)-3-[4-(cyanomethoxy)phenyl]-N-(3,4-dimethylphenyl)prop-2-enamide
CID 26593794
(E)-N-(4-chlorophenyl)-3-[4-(cyanomethoxy)phenyl]prop-2-enamide
CID 26581088
(E)-N-(4-bromophenyl)-3-[4-(cyanomethoxy)phenyl]prop-2-enamide
CID 26537076
3-[4-(cyanomethoxy)phenyl]-N-[4-(2-hydroxyethyl)phenyl]prop-2-enamide
CID 110922915
(E)-3-[4-(cyanomethoxy)phenyl]-N-(2-ethyl-6-methylphenyl)prop-2-enamide
CID 26086673
(E)-3-[4-(cyanomethoxy)phenyl]-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]prop-2-enamide
CID 55981726
methyl 4-[(E)-3-[4-(cyanomethoxy)anilino]-3-oxoprop-1-enyl]benzoate
CID 30873433
N-[3-(oxan-4-ylsulfanylmethyl)phenyl]furan-3-carboxamide
CID 71875712
2-amino-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]benzamide
CID 119945597

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(cyanomethoxy)phenyl]-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-[4-(cyanomethoxy)phenyl]-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]prop-2-enamide (CID 86961739) is (E)-3-[4-(cyanomethoxy)phenyl]-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[4-(cyanomethoxy)phenyl]-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-[4-(cyanomethoxy)phenyl]-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]prop-2-enamide is N#CCOc1ccc(/C=C/C(=O)Nc2cccc(CSC3CCOCC3)c2)cc1.
What is the InChIKey of (E)-3-[4-(cyanomethoxy)phenyl]-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]prop-2-enamide?
The InChIKey is VERTXTLOVAIMCU-RMKNXTFCSA-N. The full InChI is InChI=1S/C23H24N2O3S/c24-12-15-28-21-7-4-18(5-8-21)6-9-23(26)25-20-3-1-2-19(16-20)17-29-22-10-13-27-14-11-22/h1-9,16,22H,10-11,13-15,17H2,(H,25,26)/b9-6+.
What are the key properties of (E)-3-[4-(cyanomethoxy)phenyl]-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]prop-2-enamide?
(E)-3-[4-(cyanomethoxy)phenyl]-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]prop-2-enamide has a molecular weight of 408.52 g/mol, XLogP of 4.65, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(cyanomethoxy)phenyl]-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 86961739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).