(E)-N-[4-[5-(4-fluorophenyl)-3-methyl-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]-3-(4-methoxyphenyl)prop-2-enamide

C26H23FN4O2S — CID 52945518

IUPAC(E)-N-[4-[5-(4-fluorophenyl)-3-methyl-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2cc(-c3c(-c4ccc(F)cc4)nc(SC)n3C)ccn2)cc1
InChIInChI=1S/C26H23FN4O2S/c1-31-25(24(30-26(31)34-3)18-7-9-20(27)10-8-18)19-14-15-28-22(16-19)29-23(32)13-6-17-4-11-21(33-2)12-5-17/h4-16H,1-3H3,(H,28,29,32)/b13-6+
InChIKeyNQHWCGKELRHCJG-AWNIVKPZSA-N
MW474.56 g/mol
LogP5.67
Rot. Bonds7

About (E)-N-[4-[5-(4-fluorophenyl)-3-methyl-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]-3-(4-methoxyphenyl)prop-2-enamide

(E)-N-[4-[5-(4-fluorophenyl)-3-methyl-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]-3-(4-methoxyphenyl)prop-2-enamide (PubChem CID 52945518) has the molecular formula C26H23FN4O2S and a molecular weight of 474.56 g/mol. Its IUPAC name is (E)-N-[4-[5-(4-fluorophenyl)-3-methyl-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]-3-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[5-(4-fluorophenyl)-3-methyl-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]-3-(4-methoxyphenyl)prop-2-enamide
PubChem CID52945518
Molecular FormulaC26H23FN4O2S
Molecular Weight474.56 g/mol
Exact Mass474.15
IUPAC Name(E)-N-[4-[5-(4-fluorophenyl)-3-methyl-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2cc(-c3c(-c4ccc(F)cc4)nc(SC)n3C)ccn2)cc1
InChIInChI=1S/C26H23FN4O2S/c1-31-25(24(30-26(31)34-3)18-7-9-20(27)10-8-18)19-14-15-28-22(16-19)29-23(32)13-6-17-4-11-21(33-2)12-5-17/h4-16H,1-3H3,(H,28,29,32)/b13-6+
InChIKeyNQHWCGKELRHCJG-AWNIVKPZSA-N
XLogP5.67
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.56
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-({4-[4-(4-fluorophenyl)-2-(methylsulfanyl)-1H-imidazol-5-yl]pyridin-2-yl}amino)-4-methoxyphenyl]propanamide
CID 137654533
12-Benzyl-4-(2-fluoro-4-methoxyphenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
CID 11761265
3-{3-Benzyl-3H-imidazo[4,5-B]pyridin-2-YL}-N-[(4-methoxyphenyl)methyl]propanamide
CID 16009052
N-[3-[[4-[5-(4-fluorophenyl)-2-methylsulfanyl-1H-imidazol-4-yl]-2-pyridinyl]amino]-4-methoxyphenyl]prop-2-enamide
CID 134959408
N-[3-[[4-[5-(4-fluorophenyl)-1-methyl-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]amino]-4-methoxyphenyl]prop-2-enamide
CID 155564242
N-(2-{4-[5-(4-Fluoro-phenyl)-3-piperidin-4-yl-3H-imidazol-4-yl]-pyrimidin-2-yloxy}-phenyl)-acetamide
CID 9869403
4-[5-(4-Fluoro-phenyl)-2-(4-methoxy-phenyl)-3H-imidazol-4-yl]-pyridine
CID 10215420
2-(4-Ethyl-phenoxy)-4-[5-(4-fluoro-phenyl)-3-piperidin-4-yl-3H-imidazol-4-yl]-pyrimidine
CID 10321190
4-[5-(4-Fluorophenyl)-2-(methylthio)-1H-imidazol-4-yl]-N-[(4-methoxyphenyl)methyl]-2-pyridinamine
CID 10905905
4-[2-benzylsulfanyl-5-(4-fluorophenyl)-1H-imidazol-4-yl]-N-[(4-methoxyphenyl)methyl]pyridin-2-amine
CID 11145478
N-[4-[5-(4-fluorophenyl)-3-methyl-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]-4-methoxybenzamide
CID 11826457
4-[5-(4-Fluoro-phenyl)-3-piperidin-4-yl-3H-imidazol-4-yl]-2-p-tolyloxy-pyrimidine
CID 18536647

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[5-(4-fluorophenyl)-3-methyl-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]-3-(4-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[4-[5-(4-fluorophenyl)-3-methyl-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]-3-(4-methoxyphenyl)prop-2-enamide (CID 52945518) is (E)-N-[4-[5-(4-fluorophenyl)-3-methyl-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]-3-(4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[4-[5-(4-fluorophenyl)-3-methyl-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]-3-(4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[4-[5-(4-fluorophenyl)-3-methyl-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]-3-(4-methoxyphenyl)prop-2-enamide is COc1ccc(/C=C/C(=O)Nc2cc(-c3c(-c4ccc(F)cc4)nc(SC)n3C)ccn2)cc1.
What is the InChIKey of (E)-N-[4-[5-(4-fluorophenyl)-3-methyl-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]-3-(4-methoxyphenyl)prop-2-enamide?
The InChIKey is NQHWCGKELRHCJG-AWNIVKPZSA-N. The full InChI is InChI=1S/C26H23FN4O2S/c1-31-25(24(30-26(31)34-3)18-7-9-20(27)10-8-18)19-14-15-28-22(16-19)29-23(32)13-6-17-4-11-21(33-2)12-5-17/h4-16H,1-3H3,(H,28,29,32)/b13-6+.
What are the key properties of (E)-N-[4-[5-(4-fluorophenyl)-3-methyl-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]-3-(4-methoxyphenyl)prop-2-enamide?
(E)-N-[4-[5-(4-fluorophenyl)-3-methyl-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]-3-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 474.56 g/mol, XLogP of 5.67, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[5-(4-fluorophenyl)-3-methyl-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]-3-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 52945518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).