diethyl 4-[2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

C28H27FN2O4S — CID 21296810

IUPACdiethyl 4-[2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccccc1-c1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C28H27FN2O4S/c1-5-34-27(32)23-16(3)30-17(4)24(28(33)35-6-2)25(23)20-9-7-8-10-21(20)26-31-22(15-36-26)18-11-13-19(29)14-12-18/h7-15,25,30H,5-6H2,1-4H3
InChIKeyJDMIRGVYSAEITL-UHFFFAOYSA-N
MW506.60 g/mol
LogP5.98
Rot. Bonds7

About diethyl 4-[2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

diethyl 4-[2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 21296810) has the molecular formula C28H27FN2O4S and a molecular weight of 506.60 g/mol. Its IUPAC name is diethyl 4-[2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-[2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID21296810
Molecular FormulaC28H27FN2O4S
Molecular Weight506.60 g/mol
Exact Mass506.17
IUPAC Namediethyl 4-[2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccccc1-c1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C28H27FN2O4S/c1-5-34-27(32)23-16(3)30-17(4)24(28(33)35-6-2)25(23)20-9-7-8-10-21(20)26-31-22(15-36-26)18-11-13-19(29)14-12-18/h7-15,25,30H,5-6H2,1-4H3
InChIKeyJDMIRGVYSAEITL-UHFFFAOYSA-N
XLogP5.98
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.60
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

diethyl 4-[2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 21296666
diethyl 2,6-dimethyl-4-[2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 21296562
diethyl 4-[2-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70414733
diethyl 4-[2-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70414144
dimethyl 4-[2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 21296731
diethyl 2,6-dimethyl-4-[2-(5-methyl-4-phenyl-1,3-thiazol-2-yl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 70414237
dimethyl 4-[2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70415150
diethyl 2,6-dimethyl-4-[2-(4-pyridin-4-yl-1,3-thiazol-2-yl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 54068366
diethyl 4-(2-aminophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 13374598
diethyl 4-[3-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70415718
diethyl 2-(hydroxymethyl)-6-methyl-4-[2-[(4-phenyl-1,3-thiazol-2-yl)amino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 88647098
diethyl 6-(acetyloxymethyl)-4-[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]phenyl]-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54411539

Frequently Asked Questions

What is the IUPAC name of diethyl 4-[2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 4-[2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 21296810) is diethyl 4-[2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 4-[2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 4-[2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccccc1-c1nc(-c2ccc(F)cc2)cs1.
What is the InChIKey of diethyl 4-[2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is JDMIRGVYSAEITL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN2O4S/c1-5-34-27(32)23-16(3)30-17(4)24(28(33)35-6-2)25(23)20-9-7-8-10-21(20)26-31-22(15-36-26)18-11-13-19(29)14-12-18/h7-15,25,30H,5-6H2,1-4H3.
What are the key properties of diethyl 4-[2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
diethyl 4-[2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 506.60 g/mol, XLogP of 5.98, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-[2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 21296810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).