(E)-N-[4-[5-(4-fluorophenyl)-2-methylsulfanyl-1H-imidazol-4-yl]-2-pyridinyl]-3-(4-methoxyphenyl)prop-2-enamide

C25H21FN4O2S — CID 52945955

IUPAC(E)-N-[4-[5-(4-fluorophenyl)-2-methylsulfanyl-1H-imidazol-4-yl]-2-pyridinyl]-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2cc(-c3nc(SC)[nH]c3-c3ccc(F)cc3)ccn2)cc1
InChIInChI=1S/C25H21FN4O2S/c1-32-20-10-3-16(4-11-20)5-12-22(31)28-21-15-18(13-14-27-21)24-23(29-25(30-24)33-2)17-6-8-19(26)9-7-17/h3-15H,1-2H3,(H,29,30)(H,27,28,31)/b12-5+
InChIKeyDXVLYYMPHVFTKT-LFYBBSHMSA-N
MW460.53 g/mol
LogP5.66
Rot. Bonds7

About (E)-N-[4-[5-(4-fluorophenyl)-2-methylsulfanyl-1H-imidazol-4-yl]-2-pyridinyl]-3-(4-methoxyphenyl)prop-2-enamide

(E)-N-[4-[5-(4-fluorophenyl)-2-methylsulfanyl-1H-imidazol-4-yl]-2-pyridinyl]-3-(4-methoxyphenyl)prop-2-enamide (PubChem CID 52945955) has the molecular formula C25H21FN4O2S and a molecular weight of 460.53 g/mol. Its IUPAC name is (E)-N-[4-[5-(4-fluorophenyl)-2-methylsulfanyl-1H-imidazol-4-yl]-2-pyridinyl]-3-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[5-(4-fluorophenyl)-2-methylsulfanyl-1H-imidazol-4-yl]-2-pyridinyl]-3-(4-methoxyphenyl)prop-2-enamide
PubChem CID52945955
Molecular FormulaC25H21FN4O2S
Molecular Weight460.53 g/mol
Exact Mass460.14
IUPAC Name(E)-N-[4-[5-(4-fluorophenyl)-2-methylsulfanyl-1H-imidazol-4-yl]-2-pyridinyl]-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2cc(-c3nc(SC)[nH]c3-c3ccc(F)cc3)ccn2)cc1
InChIInChI=1S/C25H21FN4O2S/c1-32-20-10-3-16(4-11-20)5-12-22(31)28-21-15-18(13-14-27-21)24-23(29-25(30-24)33-2)17-6-8-19(26)9-7-17/h3-15H,1-2H3,(H,29,30)(H,27,28,31)/b12-5+
InChIKeyDXVLYYMPHVFTKT-LFYBBSHMSA-N
XLogP5.66
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.53
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[2-(4-fluoroanilino)-3-pyridinyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 155816048
N-[4-[5-(4-fluorophenyl)-2-[(R)-methylsulfinyl]-1H-imidazol-4-yl]-2-pyridinyl]acetamide
CID 53239062
N-(2-bromo-5-methoxyphenyl)-3-(4-fluorophenyl)prop-2-enamide
CID 76943432
(E)-N-(2,5-difluorophenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 7770255
N-[3-[5-(2-acetamido-4-pyridinyl)-2-methylsulfanyl-1H-imidazol-4-yl]phenyl]-2,6-difluorobenzamide
CID 163228493
N-[4-[2-methylsulfanyl-4-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-imidazol-5-yl]-2-pyridinyl]acetamide
CID 163228644
N-[3-[5-(2-acetamido-4-pyridinyl)-2-methylsulfanyl-1H-imidazol-4-yl]phenyl]pyridine-4-carboxamide
CID 163228495
(E)-3-(4-fluorophenyl)-N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]prop-2-enamide
CID 108752879
(E)-N-(2-acetamido-5-methoxyphenyl)-3-(4-fluorophenyl)prop-2-enamide
CID 60576782
(E)-3-(4-fluorophenyl)-N-(4-pyrimidin-2-yloxyphenyl)prop-2-enamide
CID 47051327
(E)-3-(4-methoxyphenyl)-N-(2-methoxypyrimidin-5-yl)prop-2-enamide
CID 122301600
2-[3-(4-fluorophenyl)prop-2-enoylamino]-5-methoxy-N-methylbenzamide
CID 72684553

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[5-(4-fluorophenyl)-2-methylsulfanyl-1H-imidazol-4-yl]-2-pyridinyl]-3-(4-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[4-[5-(4-fluorophenyl)-2-methylsulfanyl-1H-imidazol-4-yl]-2-pyridinyl]-3-(4-methoxyphenyl)prop-2-enamide (CID 52945955) is (E)-N-[4-[5-(4-fluorophenyl)-2-methylsulfanyl-1H-imidazol-4-yl]-2-pyridinyl]-3-(4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[4-[5-(4-fluorophenyl)-2-methylsulfanyl-1H-imidazol-4-yl]-2-pyridinyl]-3-(4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[4-[5-(4-fluorophenyl)-2-methylsulfanyl-1H-imidazol-4-yl]-2-pyridinyl]-3-(4-methoxyphenyl)prop-2-enamide is COc1ccc(/C=C/C(=O)Nc2cc(-c3nc(SC)[nH]c3-c3ccc(F)cc3)ccn2)cc1.
What is the InChIKey of (E)-N-[4-[5-(4-fluorophenyl)-2-methylsulfanyl-1H-imidazol-4-yl]-2-pyridinyl]-3-(4-methoxyphenyl)prop-2-enamide?
The InChIKey is DXVLYYMPHVFTKT-LFYBBSHMSA-N. The full InChI is InChI=1S/C25H21FN4O2S/c1-32-20-10-3-16(4-11-20)5-12-22(31)28-21-15-18(13-14-27-21)24-23(29-25(30-24)33-2)17-6-8-19(26)9-7-17/h3-15H,1-2H3,(H,29,30)(H,27,28,31)/b12-5+.
What are the key properties of (E)-N-[4-[5-(4-fluorophenyl)-2-methylsulfanyl-1H-imidazol-4-yl]-2-pyridinyl]-3-(4-methoxyphenyl)prop-2-enamide?
(E)-N-[4-[5-(4-fluorophenyl)-2-methylsulfanyl-1H-imidazol-4-yl]-2-pyridinyl]-3-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 460.53 g/mol, XLogP of 5.66, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[5-(4-fluorophenyl)-2-methylsulfanyl-1H-imidazol-4-yl]-2-pyridinyl]-3-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 52945955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).