(E)-N-methoxy-1-[4-[3-[4-(2-methylimidazol-1-yl)phenyl]sulfanylphenyl]oxan-4-yl]methanimine

C23H25N3O2S — CID 11281242

IUPAC(E)-N-methoxy-1-[4-[3-[4-(2-methylimidazol-1-yl)phenyl]sulfanylphenyl]oxan-4-yl]methanimine
SMILESCO/N=C/C1(c2cccc(Sc3ccc(-n4ccnc4C)cc3)c2)CCOCC1
InChIInChI=1S/C23H25N3O2S/c1-18-24-12-13-26(18)20-6-8-21(9-7-20)29-22-5-3-4-19(16-22)23(17-25-27-2)10-14-28-15-11-23/h3-9,12-13,16-17H,10-11,14-15H2,1-2H3/b25-17+
InChIKeyMFDRVJVFAWBQQJ-KOEQRZSOSA-N
MW407.54 g/mol
LogP5.01
Rot. Bonds6

About (E)-N-methoxy-1-[4-[3-[4-(2-methylimidazol-1-yl)phenyl]sulfanylphenyl]oxan-4-yl]methanimine

(E)-N-methoxy-1-[4-[3-[4-(2-methylimidazol-1-yl)phenyl]sulfanylphenyl]oxan-4-yl]methanimine (PubChem CID 11281242) has the molecular formula C23H25N3O2S and a molecular weight of 407.54 g/mol. Its IUPAC name is (E)-N-methoxy-1-[4-[3-[4-(2-methylimidazol-1-yl)phenyl]sulfanylphenyl]oxan-4-yl]methanimine.

Molecular Properties

Compound Name(E)-N-methoxy-1-[4-[3-[4-(2-methylimidazol-1-yl)phenyl]sulfanylphenyl]oxan-4-yl]methanimine
PubChem CID11281242
Molecular FormulaC23H25N3O2S
Molecular Weight407.54 g/mol
Exact Mass407.17
IUPAC Name(E)-N-methoxy-1-[4-[3-[4-(2-methylimidazol-1-yl)phenyl]sulfanylphenyl]oxan-4-yl]methanimine
SMILESCO/N=C/C1(c2cccc(Sc3ccc(-n4ccnc4C)cc3)c2)CCOCC1
InChIInChI=1S/C23H25N3O2S/c1-18-24-12-13-26(18)20-6-8-21(9-7-20)29-22-5-3-4-19(16-22)23(17-25-27-2)10-14-28-15-11-23/h3-9,12-13,16-17H,10-11,14-15H2,1-2H3/b25-17+
InChIKeyMFDRVJVFAWBQQJ-KOEQRZSOSA-N
XLogP5.01
TPSA48.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.54
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(3-((4-(2-Methyl-1H-imidazol-1-yl)phenyl)sulfanyl)phenyl)tetrahydro-2H-pyran-4-carboxamide
CID 9821945
(1R,3S)-3-{3-[4-(2-Methyl-imidazol-1-yl)-phenylsulfanyl]-phenyl}-8-oxa-bicyclo[3.2.1]octane-3-carboxylic acid amide
CID 44400880
(1S,3S)-3-{3-[4-(2-Methyl-imidazol-1-yl)-phenylsulfanyl]-phenyl}-8-oxa-bicyclo[3.2.1]octane-3-carboxylic acid amide
CID 19349871
2H-Pyran-4-carboxamide, tetrahydro-4-(3-((4-(2-methyl-1H-imidazol-1-yl)phenyl)thio)phenyl)-, methanesulfonate (1:1)
CID 9935274
(NE)-N-[[4-[3-[4-(2-methylimidazol-1-yl)phenyl]sulfanylphenyl]oxan-4-yl]methylidene]hydroxylamine
CID 44400732
4-Hydroxyiminomethyl-4-[3-[4-(2-methylimidazol-1-yl)phenylthio]phenyl]-3,4,5,6-tetrahydro-2H-pyran
CID 49823922
4-[3-Fluoro-5-[4-(2-methylimidazol-1-yl)phenyl]sulfanylphenyl]oxane-4-carboxamide;hydrochloride
CID 68498021
CJ-13610 metabolite M4
CID 11166189
4-[3-Fluoro-5-[[4-(2-methyl-1H-imidazol-1-yl)phenyl]thio]phenyl]tetrahydro-2H-pyran-4-carboxamide
CID 11223639
4-Cyano-4-[5-fluoro-3-[4-(2-methylimidazol-1-yl)phenylthio]phenyl]-3,4,5,6-tetrahydro-2H-pyran
CID 11269401
N-chloro-4-[3-fluoro-5-[4-(2-methylimidazol-1-yl)phenyl]sulfanylphenyl]oxane-4-carboxamide
CID 140129020
1-[4-[3-Fluoro-5-(oxan-2-yl)phenyl]sulfanylphenyl]-2-methylimidazole
CID 142638881

Frequently Asked Questions

What is the IUPAC name of (E)-N-methoxy-1-[4-[3-[4-(2-methylimidazol-1-yl)phenyl]sulfanylphenyl]oxan-4-yl]methanimine?
The IUPAC name of (E)-N-methoxy-1-[4-[3-[4-(2-methylimidazol-1-yl)phenyl]sulfanylphenyl]oxan-4-yl]methanimine (CID 11281242) is (E)-N-methoxy-1-[4-[3-[4-(2-methylimidazol-1-yl)phenyl]sulfanylphenyl]oxan-4-yl]methanimine.
What is the SMILES notation for (E)-N-methoxy-1-[4-[3-[4-(2-methylimidazol-1-yl)phenyl]sulfanylphenyl]oxan-4-yl]methanimine?
The canonical SMILES for (E)-N-methoxy-1-[4-[3-[4-(2-methylimidazol-1-yl)phenyl]sulfanylphenyl]oxan-4-yl]methanimine is CO/N=C/C1(c2cccc(Sc3ccc(-n4ccnc4C)cc3)c2)CCOCC1.
What is the InChIKey of (E)-N-methoxy-1-[4-[3-[4-(2-methylimidazol-1-yl)phenyl]sulfanylphenyl]oxan-4-yl]methanimine?
The InChIKey is MFDRVJVFAWBQQJ-KOEQRZSOSA-N. The full InChI is InChI=1S/C23H25N3O2S/c1-18-24-12-13-26(18)20-6-8-21(9-7-20)29-22-5-3-4-19(16-22)23(17-25-27-2)10-14-28-15-11-23/h3-9,12-13,16-17H,10-11,14-15H2,1-2H3/b25-17+.
What are the key properties of (E)-N-methoxy-1-[4-[3-[4-(2-methylimidazol-1-yl)phenyl]sulfanylphenyl]oxan-4-yl]methanimine?
(E)-N-methoxy-1-[4-[3-[4-(2-methylimidazol-1-yl)phenyl]sulfanylphenyl]oxan-4-yl]methanimine has a molecular weight of 407.54 g/mol, XLogP of 5.01, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-methoxy-1-[4-[3-[4-(2-methylimidazol-1-yl)phenyl]sulfanylphenyl]oxan-4-yl]methanimine is sourced from PubChem (CID 11281242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).