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

C29H31N3O4S — CID 88647595

IUPACdiethyl 2,6-dimethyl-4-[3-[[4-(3-methylphenyl)-1,3-thiazol-2-yl]amino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cccc(Nc2nc(-c3cccc(C)c3)cs2)c1
InChIInChI=1S/C29H31N3O4S/c1-6-35-27(33)24-18(4)30-19(5)25(28(34)36-7-2)26(24)21-12-9-13-22(15-21)31-29-32-23(16-37-29)20-11-8-10-17(3)14-20/h8-16,26,30H,6-7H2,1-5H3,(H,31,32)
InChIKeyVEOKGTPNGKWEGH-UHFFFAOYSA-N
MW517.65 g/mol
LogP6.22
Rot. Bonds8

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

diethyl 2,6-dimethyl-4-[3-[[4-(3-methylphenyl)-1,3-thiazol-2-yl]amino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 88647595) has the molecular formula C29H31N3O4S and a molecular weight of 517.65 g/mol. Its IUPAC name is diethyl 2,6-dimethyl-4-[3-[[4-(3-methylphenyl)-1,3-thiazol-2-yl]amino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 2,6-dimethyl-4-[3-[[4-(3-methylphenyl)-1,3-thiazol-2-yl]amino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID88647595
Molecular FormulaC29H31N3O4S
Molecular Weight517.65 g/mol
Exact Mass517.20
IUPAC Namediethyl 2,6-dimethyl-4-[3-[[4-(3-methylphenyl)-1,3-thiazol-2-yl]amino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cccc(Nc2nc(-c3cccc(C)c3)cs2)c1
InChIInChI=1S/C29H31N3O4S/c1-6-35-27(33)24-18(4)30-19(5)25(28(34)36-7-2)26(24)21-12-9-13-22(15-21)31-29-32-23(16-37-29)20-11-8-10-17(3)14-20/h8-16,26,30H,6-7H2,1-5H3,(H,31,32)
InChIKeyVEOKGTPNGKWEGH-UHFFFAOYSA-N
XLogP6.22
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.65
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

diethyl 4-[3-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 88647064
diethyl 4-[3-[[4-(3-acetamido-4-methoxyphenyl)-1,3-thiazol-2-yl]amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 21296505
diethyl 4-[3-[[4-(2-fluorophenyl)-1,3-thiazol-2-yl]amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 88646496
dimethyl 4-[3-[[4-(4-carbamoylphenyl)-1,3-thiazol-2-yl]amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 88646571
dimethyl 2,6-dimethyl-4-[3-[[4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-yl]amino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 88647385
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-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 88647499
dimethyl 4-[3-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 88646517
dimethyl 4-[3-[4-(4-carbamoylphenyl)-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 21296633
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 2,6-dimethyl-4-[3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 54257523
diethyl 4-[2-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70414144

Frequently Asked Questions

What is the IUPAC name of diethyl 2,6-dimethyl-4-[3-[[4-(3-methylphenyl)-1,3-thiazol-2-yl]amino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 2,6-dimethyl-4-[3-[[4-(3-methylphenyl)-1,3-thiazol-2-yl]amino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate (CID 88647595) is diethyl 2,6-dimethyl-4-[3-[[4-(3-methylphenyl)-1,3-thiazol-2-yl]amino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 2,6-dimethyl-4-[3-[[4-(3-methylphenyl)-1,3-thiazol-2-yl]amino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 2,6-dimethyl-4-[3-[[4-(3-methylphenyl)-1,3-thiazol-2-yl]amino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cccc(Nc2nc(-c3cccc(C)c3)cs2)c1.
What is the InChIKey of diethyl 2,6-dimethyl-4-[3-[[4-(3-methylphenyl)-1,3-thiazol-2-yl]amino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is VEOKGTPNGKWEGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O4S/c1-6-35-27(33)24-18(4)30-19(5)25(28(34)36-7-2)26(24)21-12-9-13-22(15-21)31-29-32-23(16-37-29)20-11-8-10-17(3)14-20/h8-16,26,30H,6-7H2,1-5H3,(H,31,32).
What are the key properties of diethyl 2,6-dimethyl-4-[3-[[4-(3-methylphenyl)-1,3-thiazol-2-yl]amino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate?
diethyl 2,6-dimethyl-4-[3-[[4-(3-methylphenyl)-1,3-thiazol-2-yl]amino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 517.65 g/mol, XLogP of 6.22, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,6-dimethyl-4-[3-[[4-(3-methylphenyl)-1,3-thiazol-2-yl]amino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 88647595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).