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

C27H25FN4O2S — CID 52947977

IUPAC(E)-N-[4-[3-ethyl-5-(4-fluorophenyl)-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]-3-(4-methoxyphenyl)prop-2-enamide
SMILESCCn1c(SC)nc(-c2ccc(F)cc2)c1-c1ccnc(NC(=O)/C=C/c2ccc(OC)cc2)c1
InChIInChI=1S/C27H25FN4O2S/c1-4-32-26(25(31-27(32)35-3)19-8-10-21(28)11-9-19)20-15-16-29-23(17-20)30-24(33)14-7-18-5-12-22(34-2)13-6-18/h5-17H,4H2,1-3H3,(H,29,30,33)/b14-7+
InChIKeyWFNVHQXYBFPPSQ-VGOFMYFVSA-N
MW488.59 g/mol
LogP6.15
Rot. Bonds8

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

(E)-N-[4-[3-ethyl-5-(4-fluorophenyl)-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]-3-(4-methoxyphenyl)prop-2-enamide (PubChem CID 52947977) has the molecular formula C27H25FN4O2S and a molecular weight of 488.59 g/mol. Its IUPAC name is (E)-N-[4-[3-ethyl-5-(4-fluorophenyl)-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]-3-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[3-ethyl-5-(4-fluorophenyl)-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]-3-(4-methoxyphenyl)prop-2-enamide
PubChem CID52947977
Molecular FormulaC27H25FN4O2S
Molecular Weight488.59 g/mol
Exact Mass488.17
IUPAC Name(E)-N-[4-[3-ethyl-5-(4-fluorophenyl)-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]-3-(4-methoxyphenyl)prop-2-enamide
SMILESCCn1c(SC)nc(-c2ccc(F)cc2)c1-c1ccnc(NC(=O)/C=C/c2ccc(OC)cc2)c1
InChIInChI=1S/C27H25FN4O2S/c1-4-32-26(25(31-27(32)35-3)19-8-10-21(28)11-9-19)20-15-16-29-23(17-20)30-24(33)14-7-18-5-12-22(34-2)13-6-18/h5-17H,4H2,1-3H3,(H,29,30,33)/b14-7+
InChIKeyWFNVHQXYBFPPSQ-VGOFMYFVSA-N
XLogP6.15
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.59
LogP ≤ 56.15
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-[3-ethyl-5-(4-fluorophenyl)-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]-3-(4-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[4-[3-ethyl-5-(4-fluorophenyl)-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]-3-(4-methoxyphenyl)prop-2-enamide (CID 52947977) is (E)-N-[4-[3-ethyl-5-(4-fluorophenyl)-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]-3-(4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[4-[3-ethyl-5-(4-fluorophenyl)-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]-3-(4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[4-[3-ethyl-5-(4-fluorophenyl)-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]-3-(4-methoxyphenyl)prop-2-enamide is CCn1c(SC)nc(-c2ccc(F)cc2)c1-c1ccnc(NC(=O)/C=C/c2ccc(OC)cc2)c1.
What is the InChIKey of (E)-N-[4-[3-ethyl-5-(4-fluorophenyl)-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]-3-(4-methoxyphenyl)prop-2-enamide?
The InChIKey is WFNVHQXYBFPPSQ-VGOFMYFVSA-N. The full InChI is InChI=1S/C27H25FN4O2S/c1-4-32-26(25(31-27(32)35-3)19-8-10-21(28)11-9-19)20-15-16-29-23(17-20)30-24(33)14-7-18-5-12-22(34-2)13-6-18/h5-17H,4H2,1-3H3,(H,29,30,33)/b14-7+.
What are the key properties of (E)-N-[4-[3-ethyl-5-(4-fluorophenyl)-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]-3-(4-methoxyphenyl)prop-2-enamide?
(E)-N-[4-[3-ethyl-5-(4-fluorophenyl)-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]-3-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 488.59 g/mol, XLogP of 6.15, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[3-ethyl-5-(4-fluorophenyl)-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]-3-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 52947977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).