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

C27H25FN4O3S — CID 52946743

IUPAC(E)-3-(2,4-dimethoxyphenyl)-N-[4-[5-(4-fluorophenyl)-3-methyl-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2cc(-c3c(-c4ccc(F)cc4)nc(SC)n3C)ccn2)c(OC)c1
InChIInChI=1S/C27H25FN4O3S/c1-32-26(25(31-27(32)36-4)18-5-9-20(28)10-6-18)19-13-14-29-23(15-19)30-24(33)12-8-17-7-11-21(34-2)16-22(17)35-3/h5-16H,1-4H3,(H,29,30,33)/b12-8+
InChIKeyMBUNHPUATSIJES-XYOKQWHBSA-N
MW504.59 g/mol
LogP5.68
Rot. Bonds8

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

(E)-3-(2,4-dimethoxyphenyl)-N-[4-[5-(4-fluorophenyl)-3-methyl-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]prop-2-enamide (PubChem CID 52946743) has the molecular formula C27H25FN4O3S and a molecular weight of 504.59 g/mol. Its IUPAC name is (E)-3-(2,4-dimethoxyphenyl)-N-[4-[5-(4-fluorophenyl)-3-methyl-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2,4-dimethoxyphenyl)-N-[4-[5-(4-fluorophenyl)-3-methyl-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]prop-2-enamide
PubChem CID52946743
Molecular FormulaC27H25FN4O3S
Molecular Weight504.59 g/mol
Exact Mass504.16
IUPAC Name(E)-3-(2,4-dimethoxyphenyl)-N-[4-[5-(4-fluorophenyl)-3-methyl-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2cc(-c3c(-c4ccc(F)cc4)nc(SC)n3C)ccn2)c(OC)c1
InChIInChI=1S/C27H25FN4O3S/c1-32-26(25(31-27(32)36-4)18-5-9-20(28)10-6-18)19-13-14-29-23(15-19)30-24(33)12-8-17-7-11-21(34-2)16-22(17)35-3/h5-16H,1-4H3,(H,29,30,33)/b12-8+
InChIKeyMBUNHPUATSIJES-XYOKQWHBSA-N
XLogP5.68
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.59
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,4-dimethoxyphenyl)-N-[4-[5-(4-fluorophenyl)-3-methyl-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]prop-2-enamide?
The IUPAC name of (E)-3-(2,4-dimethoxyphenyl)-N-[4-[5-(4-fluorophenyl)-3-methyl-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]prop-2-enamide (CID 52946743) is (E)-3-(2,4-dimethoxyphenyl)-N-[4-[5-(4-fluorophenyl)-3-methyl-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2,4-dimethoxyphenyl)-N-[4-[5-(4-fluorophenyl)-3-methyl-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2,4-dimethoxyphenyl)-N-[4-[5-(4-fluorophenyl)-3-methyl-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]prop-2-enamide is COc1ccc(/C=C/C(=O)Nc2cc(-c3c(-c4ccc(F)cc4)nc(SC)n3C)ccn2)c(OC)c1.
What is the InChIKey of (E)-3-(2,4-dimethoxyphenyl)-N-[4-[5-(4-fluorophenyl)-3-methyl-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]prop-2-enamide?
The InChIKey is MBUNHPUATSIJES-XYOKQWHBSA-N. The full InChI is InChI=1S/C27H25FN4O3S/c1-32-26(25(31-27(32)36-4)18-5-9-20(28)10-6-18)19-13-14-29-23(15-19)30-24(33)12-8-17-7-11-21(34-2)16-22(17)35-3/h5-16H,1-4H3,(H,29,30,33)/b12-8+.
What are the key properties of (E)-3-(2,4-dimethoxyphenyl)-N-[4-[5-(4-fluorophenyl)-3-methyl-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]prop-2-enamide?
(E)-3-(2,4-dimethoxyphenyl)-N-[4-[5-(4-fluorophenyl)-3-methyl-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]prop-2-enamide has a molecular weight of 504.59 g/mol, XLogP of 5.68, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,4-dimethoxyphenyl)-N-[4-[5-(4-fluorophenyl)-3-methyl-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]prop-2-enamide is sourced from PubChem (CID 52946743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).