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

C29H30N2O5S — CID 70414733

IUPACdiethyl 4-[2-[4-(2-methoxyphenyl)-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(-c2ccccc2OC)cs1
InChIInChI=1S/C29H30N2O5S/c1-6-35-28(32)24-17(3)30-18(4)25(29(33)36-7-2)26(24)19-12-8-9-13-20(19)27-31-22(16-37-27)21-14-10-11-15-23(21)34-5/h8-16,26,30H,6-7H2,1-5H3
InChIKeyVPUUHNLUUJLCSG-UHFFFAOYSA-N
MW518.64 g/mol
LogP5.85
Rot. Bonds8

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

diethyl 4-[2-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 70414733) has the molecular formula C29H30N2O5S and a molecular weight of 518.64 g/mol. Its IUPAC name is diethyl 4-[2-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-[2-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID70414733
Molecular FormulaC29H30N2O5S
Molecular Weight518.64 g/mol
Exact Mass518.19
IUPAC Namediethyl 4-[2-[4-(2-methoxyphenyl)-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(-c2ccccc2OC)cs1
InChIInChI=1S/C29H30N2O5S/c1-6-35-28(32)24-17(3)30-18(4)25(29(33)36-7-2)26(24)19-12-8-9-13-20(19)27-31-22(16-37-27)21-14-10-11-15-23(21)34-5/h8-16,26,30H,6-7H2,1-5H3
InChIKeyVPUUHNLUUJLCSG-UHFFFAOYSA-N
XLogP5.85
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.64
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

diethyl 4-[2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 21296810
diethyl 4-[2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 21296666
diethyl 4-[2-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70414144
diethyl 2,6-dimethyl-4-[2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 21296562
dimethyl 4-[2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 21296731
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-(5-methyl-4-phenyl-1,3-thiazol-2-yl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 70414237
diethyl 4-(2-hydroxy-3-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 2748276
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 4-[3-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70415718
diethyl 4-(2-aminophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 13374598
diethyl 4-[2-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 88647499

Frequently Asked Questions

What is the IUPAC name of diethyl 4-[2-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 4-[2-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 70414733) is diethyl 4-[2-[4-(2-methoxyphenyl)-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-(2-methoxyphenyl)-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 4-[2-[4-(2-methoxyphenyl)-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(-c2ccccc2OC)cs1.
What is the InChIKey of diethyl 4-[2-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is VPUUHNLUUJLCSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O5S/c1-6-35-28(32)24-17(3)30-18(4)25(29(33)36-7-2)26(24)19-12-8-9-13-20(19)27-31-22(16-37-27)21-14-10-11-15-23(21)34-5/h8-16,26,30H,6-7H2,1-5H3.
What are the key properties of diethyl 4-[2-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
diethyl 4-[2-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 518.64 g/mol, XLogP of 5.85, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-[2-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 70414733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).