ethyl 4-(2-bromo-4-fluorophenyl)-2-(morpholin-4-ylmethyl)-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate

C22H23BrFN3O3S — CID 132819952

IUPACethyl 4-(2-bromo-4-fluorophenyl)-2-(morpholin-4-ylmethyl)-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1=C(CN2CCOCC2)NC(c2nccs2)=CC1c1ccc(F)cc1Br
InChIInChI=1S/C22H23BrFN3O3S/c1-2-30-22(28)20-16(15-4-3-14(24)11-17(15)23)12-18(21-25-5-10-31-21)26-19(20)13-27-6-8-29-9-7-27/h3-5,10-12,16,26H,2,6-9,13H2,1H3
InChIKeyPQMFDXLJRHLCBF-UHFFFAOYSA-N
MW508.41 g/mol
LogP3.92
Rot. Bonds6

About ethyl 4-(2-bromo-4-fluorophenyl)-2-(morpholin-4-ylmethyl)-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate

ethyl 4-(2-bromo-4-fluorophenyl)-2-(morpholin-4-ylmethyl)-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate (PubChem CID 132819952) has the molecular formula C22H23BrFN3O3S and a molecular weight of 508.41 g/mol. Its IUPAC name is ethyl 4-(2-bromo-4-fluorophenyl)-2-(morpholin-4-ylmethyl)-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-bromo-4-fluorophenyl)-2-(morpholin-4-ylmethyl)-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate
PubChem CID132819952
Molecular FormulaC22H23BrFN3O3S
Molecular Weight508.41 g/mol
Exact Mass507.06
IUPAC Nameethyl 4-(2-bromo-4-fluorophenyl)-2-(morpholin-4-ylmethyl)-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1=C(CN2CCOCC2)NC(c2nccs2)=CC1c1ccc(F)cc1Br
InChIInChI=1S/C22H23BrFN3O3S/c1-2-30-22(28)20-16(15-4-3-14(24)11-17(15)23)12-18(21-25-5-10-31-21)26-19(20)13-27-6-8-29-9-7-27/h3-5,10-12,16,26H,2,6-9,13H2,1H3
InChIKeyPQMFDXLJRHLCBF-UHFFFAOYSA-N
XLogP3.92
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.41
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(8aS)-7-[[(4R)-4-(2-bromo-4-fluorophenyl)-3-ethoxycarbonyl-6-(1,3-thiazol-2-yl)-1,4-dihydropyridin-2-yl]methyl]-3-sulfanylidene-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-2,2-dimethylpropanoic acid
CID 154953736
ethyl 4-(2-bromo-4-fluorophenyl)-6-[(2-methylmorpholin-4-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 171321006
1-bromo-3-fluorobenzene;ethyl 6-(morpholin-4-ylmethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 155744911
ethyl 4-(2-bromo-4-fluorophenyl)-2-(5-fluoro-1,3-thiazol-2-yl)-6-(morpholin-4-ylmethyl)-1,4-dihydropyrimidine-5-carboxylate
CID 141406294
ethyl 4-(2-bromo-4-fluorophenyl)-2-(1-methylimidazol-2-yl)-6-(morpholin-4-ylmethyl)-1,4-dihydropyrimidine-5-carboxylate
CID 46853439
2-[1-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoroazetidin-3-yl]acetic acid
CID 164838943
ethyl 6-[[(3R)-3-[[(2S)-2-aminobutanoyl]oxymethyl]morpholin-4-yl]methyl]-4-(2-bromo-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 118107506
ethyl 4-(2-bromo-4-fluorophenyl)-6-[[2-(3-methoxy-3-oxopropyl)morpholin-4-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 118107621
ethyl 4-(2-bromo-4-fluorophenyl)-6-[[4-(propylsulfonylamino)piperidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 176903702
[(2R)-1-ethoxy-1-oxopropan-2-yl] 4-(2-chloro-4-fluorophenyl)-6-(morpholin-4-ylmethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 122513737
ethyl 6-[[3-[amino(diazenyl)methyl]morpholin-4-yl]methyl]-4-(2-bromo-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 144576517
3-[1-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoroazetidin-3-yl]propanoic acid
CID 164838933

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-bromo-4-fluorophenyl)-2-(morpholin-4-ylmethyl)-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of ethyl 4-(2-bromo-4-fluorophenyl)-2-(morpholin-4-ylmethyl)-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate (CID 132819952) is ethyl 4-(2-bromo-4-fluorophenyl)-2-(morpholin-4-ylmethyl)-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for ethyl 4-(2-bromo-4-fluorophenyl)-2-(morpholin-4-ylmethyl)-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for ethyl 4-(2-bromo-4-fluorophenyl)-2-(morpholin-4-ylmethyl)-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate is CCOC(=O)C1=C(CN2CCOCC2)NC(c2nccs2)=CC1c1ccc(F)cc1Br.
What is the InChIKey of ethyl 4-(2-bromo-4-fluorophenyl)-2-(morpholin-4-ylmethyl)-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate?
The InChIKey is PQMFDXLJRHLCBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrFN3O3S/c1-2-30-22(28)20-16(15-4-3-14(24)11-17(15)23)12-18(21-25-5-10-31-21)26-19(20)13-27-6-8-29-9-7-27/h3-5,10-12,16,26H,2,6-9,13H2,1H3.
What are the key properties of ethyl 4-(2-bromo-4-fluorophenyl)-2-(morpholin-4-ylmethyl)-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate?
ethyl 4-(2-bromo-4-fluorophenyl)-2-(morpholin-4-ylmethyl)-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate has a molecular weight of 508.41 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-bromo-4-fluorophenyl)-2-(morpholin-4-ylmethyl)-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 132819952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).