diethyl 2,6-dimethyl-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate

C29H32N2O4S — CID 70415168

IUPACdiethyl 2,6-dimethyl-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)(c2nc(-c3ccc(C)cc3)cs2)C(C(=O)OCC)C1c1ccccc1
InChIInChI=1S/C29H32N2O4S/c1-6-34-26(32)23-19(4)31-29(5,28-30-22(17-36-28)20-15-13-18(3)14-16-20)25(27(33)35-7-2)24(23)21-11-9-8-10-12-21/h8-17,24-25,31H,6-7H2,1-5H3
InChIKeyJTCBMBGUKGKXAN-UHFFFAOYSA-N
MW504.65 g/mol
LogP5.74
Rot. Bonds7

About diethyl 2,6-dimethyl-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate

diethyl 2,6-dimethyl-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate (PubChem CID 70415168) has the molecular formula C29H32N2O4S and a molecular weight of 504.65 g/mol. Its IUPAC name is diethyl 2,6-dimethyl-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 2,6-dimethyl-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate
PubChem CID70415168
Molecular FormulaC29H32N2O4S
Molecular Weight504.65 g/mol
Exact Mass504.21
IUPAC Namediethyl 2,6-dimethyl-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)(c2nc(-c3ccc(C)cc3)cs2)C(C(=O)OCC)C1c1ccccc1
InChIInChI=1S/C29H32N2O4S/c1-6-34-26(32)23-19(4)31-29(5,28-30-22(17-36-28)20-15-13-18(3)14-16-20)25(27(33)35-7-2)24(23)21-11-9-8-10-12-21/h8-17,24-25,31H,6-7H2,1-5H3
InChIKeyJTCBMBGUKGKXAN-UHFFFAOYSA-N
XLogP5.74
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.65
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

diethyl 2-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-2,6-dimethyl-4-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate
CID 70414736
diethyl 2-(acetyloxymethyl)-6-methyl-4-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-3,4-dihydro-1H-pyridine-3,5-dicarboxylate
CID 70415437
dimethyl 2-[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]-2,6-dimethyl-4-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate
CID 70415380
diethyl 2-[[4-(3-hydroxyphenyl)-1,3-thiazol-2-yl]amino]-2,6-dimethyl-4-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate
CID 88647788
diethyl 2,6-dimethyl-2-[(4-methyl-1,3-thiazol-2-yl)amino]-4-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate
CID 88647324
dimethyl 4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2,6-dimethyl-2-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate
CID 21296489
dimethyl 2,6-dimethyl-2-(4-methyl-5-phenyl-1,3-thiazol-2-yl)-4-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate
CID 70414937
diethyl 4-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)amino]-2,6-dimethyl-2-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate
CID 21296856
diethyl 2-[[4-(3,4-dimethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]amino]-2,6-dimethyl-4-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate
CID 88647028
diethyl 2-[[4-(3,4-dimethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]amino]-2,6-dimethyl-4-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate;hydrobromide
CID 88647027
diethyl 4-[2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 21296810
diethyl (1S,9R,13R)-9,11-dimethyl-8-thia-10-azatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-12,13-dicarboxylate
CID 70691450

Frequently Asked Questions

What is the IUPAC name of diethyl 2,6-dimethyl-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 2,6-dimethyl-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate (CID 70415168) is diethyl 2,6-dimethyl-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 2,6-dimethyl-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 2,6-dimethyl-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)NC(C)(c2nc(-c3ccc(C)cc3)cs2)C(C(=O)OCC)C1c1ccccc1.
What is the InChIKey of diethyl 2,6-dimethyl-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate?
The InChIKey is JTCBMBGUKGKXAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O4S/c1-6-34-26(32)23-19(4)31-29(5,28-30-22(17-36-28)20-15-13-18(3)14-16-20)25(27(33)35-7-2)24(23)21-11-9-8-10-12-21/h8-17,24-25,31H,6-7H2,1-5H3.
What are the key properties of diethyl 2,6-dimethyl-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate?
diethyl 2,6-dimethyl-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate has a molecular weight of 504.65 g/mol, XLogP of 5.74, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,6-dimethyl-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 70415168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).