(E)-3-[3-[[2-(4,5-dihydro-1H-imidazol-2-yl)-4-pyridinyl]oxy]phenyl]-N-(3-methylsulfanylphenyl)prop-2-enamide

C24H22N4O2S — CID 58674534

IUPAC(E)-3-[3-[[2-(4,5-dihydro-1H-imidazol-2-yl)-4-pyridinyl]oxy]phenyl]-N-(3-methylsulfanylphenyl)prop-2-enamide
SMILESCSc1cccc(NC(=O)/C=C/c2cccc(Oc3ccnc(C4=NCCN4)c3)c2)c1
InChIInChI=1S/C24H22N4O2S/c1-31-21-7-3-5-18(15-21)28-23(29)9-8-17-4-2-6-19(14-17)30-20-10-11-25-22(16-20)24-26-12-13-27-24/h2-11,14-16H,12-13H2,1H3,(H,26,27)(H,28,29)/b9-8+
InChIKeyHOBADHCASXVAGW-CMDGGOBGSA-N
MW430.53 g/mol
LogP4.60
Rot. Bonds7

About (E)-3-[3-[[2-(4,5-dihydro-1H-imidazol-2-yl)-4-pyridinyl]oxy]phenyl]-N-(3-methylsulfanylphenyl)prop-2-enamide

(E)-3-[3-[[2-(4,5-dihydro-1H-imidazol-2-yl)-4-pyridinyl]oxy]phenyl]-N-(3-methylsulfanylphenyl)prop-2-enamide (PubChem CID 58674534) has the molecular formula C24H22N4O2S and a molecular weight of 430.53 g/mol. Its IUPAC name is (E)-3-[3-[[2-(4,5-dihydro-1H-imidazol-2-yl)-4-pyridinyl]oxy]phenyl]-N-(3-methylsulfanylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-[[2-(4,5-dihydro-1H-imidazol-2-yl)-4-pyridinyl]oxy]phenyl]-N-(3-methylsulfanylphenyl)prop-2-enamide
PubChem CID58674534
Molecular FormulaC24H22N4O2S
Molecular Weight430.53 g/mol
Exact Mass430.15
IUPAC Name(E)-3-[3-[[2-(4,5-dihydro-1H-imidazol-2-yl)-4-pyridinyl]oxy]phenyl]-N-(3-methylsulfanylphenyl)prop-2-enamide
SMILESCSc1cccc(NC(=O)/C=C/c2cccc(Oc3ccnc(C4=NCCN4)c3)c2)c1
InChIInChI=1S/C24H22N4O2S/c1-31-21-7-3-5-18(15-21)28-23(29)9-8-17-4-2-6-19(14-17)30-20-10-11-25-22(16-20)24-26-12-13-27-24/h2-11,14-16H,12-13H2,1H3,(H,26,27)(H,28,29)/b9-8+
InChIKeyHOBADHCASXVAGW-CMDGGOBGSA-N
XLogP4.60
TPSA75.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-[[2-(4,5-dihydro-1H-imidazol-2-yl)-4-pyridinyl]oxy]phenyl]-N-(3-iodophenyl)prop-2-enamide
CID 11584315
3-[3-[[2-(4,5-dihydro-1H-imidazol-2-yl)-4-pyridinyl]oxy]phenyl]-N-(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)prop-2-enamide
CID 68682990
N-[3-amino-5-(trifluoromethyl)phenyl]-3-[3-[[2-(4,5-dihydro-1H-imidazol-2-yl)-4-pyridinyl]oxy]phenyl]prop-2-enamide
CID 68682781
3-[3-[[2-(4,5-dihydro-1H-imidazol-2-yl)-4-pyridinyl]oxy]phenyl]-N-[3-[3-(dimethylamino)propyl]-5-(trifluoromethyl)phenyl]prop-2-enamide
CID 68686739
(E)-N-(3-ethylphenyl)-3-[3-[[2-(2H-tetrazol-5-yl)-4-pyridinyl]oxy]phenyl]prop-2-enamide
CID 58674607
3-[3-[[2-(5-tert-butyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]phenyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enamide
CID 68682885
3-[4-[[2-(4,5-dihydro-1H-imidazol-2-yl)-4-pyridinyl]oxy]phenyl]-N-(3-methylphenyl)propanamide
CID 58674307
3-[3-[[2-[5-(dihydroxymethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 91257705
(E)-3-[3-[[2-[3-(4-ethylpiperazin-1-yl)-2-oxopropyl]-4-pyridinyl]oxy]phenyl]-N-(3-methylphenyl)prop-2-enamide
CID 58674473
5-[4-[3-[(E)-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]phenoxy]-2-pyridinyl]-1,3,4-oxadiazole-2-carboxamide
CID 58674300
N,N'-bis[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]but-2-enediamide;dihydrochloride
CID 131880365
N-(4-tert-butylphenyl)-3-[3-[[2-(4,5-dihydro-1H-imidazol-2-yl)-4-pyridinyl]oxy]phenyl]propanamide
CID 68684867

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[[2-(4,5-dihydro-1H-imidazol-2-yl)-4-pyridinyl]oxy]phenyl]-N-(3-methylsulfanylphenyl)prop-2-enamide?
The IUPAC name of (E)-3-[3-[[2-(4,5-dihydro-1H-imidazol-2-yl)-4-pyridinyl]oxy]phenyl]-N-(3-methylsulfanylphenyl)prop-2-enamide (CID 58674534) is (E)-3-[3-[[2-(4,5-dihydro-1H-imidazol-2-yl)-4-pyridinyl]oxy]phenyl]-N-(3-methylsulfanylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[3-[[2-(4,5-dihydro-1H-imidazol-2-yl)-4-pyridinyl]oxy]phenyl]-N-(3-methylsulfanylphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-[3-[[2-(4,5-dihydro-1H-imidazol-2-yl)-4-pyridinyl]oxy]phenyl]-N-(3-methylsulfanylphenyl)prop-2-enamide is CSc1cccc(NC(=O)/C=C/c2cccc(Oc3ccnc(C4=NCCN4)c3)c2)c1.
What is the InChIKey of (E)-3-[3-[[2-(4,5-dihydro-1H-imidazol-2-yl)-4-pyridinyl]oxy]phenyl]-N-(3-methylsulfanylphenyl)prop-2-enamide?
The InChIKey is HOBADHCASXVAGW-CMDGGOBGSA-N. The full InChI is InChI=1S/C24H22N4O2S/c1-31-21-7-3-5-18(15-21)28-23(29)9-8-17-4-2-6-19(14-17)30-20-10-11-25-22(16-20)24-26-12-13-27-24/h2-11,14-16H,12-13H2,1H3,(H,26,27)(H,28,29)/b9-8+.
What are the key properties of (E)-3-[3-[[2-(4,5-dihydro-1H-imidazol-2-yl)-4-pyridinyl]oxy]phenyl]-N-(3-methylsulfanylphenyl)prop-2-enamide?
(E)-3-[3-[[2-(4,5-dihydro-1H-imidazol-2-yl)-4-pyridinyl]oxy]phenyl]-N-(3-methylsulfanylphenyl)prop-2-enamide has a molecular weight of 430.53 g/mol, XLogP of 4.60, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[[2-(4,5-dihydro-1H-imidazol-2-yl)-4-pyridinyl]oxy]phenyl]-N-(3-methylsulfanylphenyl)prop-2-enamide is sourced from PubChem (CID 58674534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).