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

C28H31N3O5S — CID 88647788

IUPACdiethyl 2-[[4-(3-hydroxyphenyl)-1,3-thiazol-2-yl]amino]-2,6-dimethyl-4-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)(Nc2nc(-c3cccc(O)c3)cs2)C(C(=O)OCC)C1c1ccccc1
InChIInChI=1S/C28H31N3O5S/c1-5-35-25(33)22-17(3)30-28(4,24(26(34)36-6-2)23(22)18-11-8-7-9-12-18)31-27-29-21(16-37-27)19-13-10-14-20(32)15-19/h7-16,23-24,30,32H,5-6H2,1-4H3,(H,29,31)
InChIKeyJJIPWXSOEFSHSP-UHFFFAOYSA-N
MW521.64 g/mol
LogP5.05
Rot. Bonds8

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

diethyl 2-[[4-(3-hydroxyphenyl)-1,3-thiazol-2-yl]amino]-2,6-dimethyl-4-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate (PubChem CID 88647788) has the molecular formula C28H31N3O5S and a molecular weight of 521.64 g/mol. Its IUPAC name is diethyl 2-[[4-(3-hydroxyphenyl)-1,3-thiazol-2-yl]amino]-2,6-dimethyl-4-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-[[4-(3-hydroxyphenyl)-1,3-thiazol-2-yl]amino]-2,6-dimethyl-4-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate
PubChem CID88647788
Molecular FormulaC28H31N3O5S
Molecular Weight521.64 g/mol
Exact Mass521.20
IUPAC Namediethyl 2-[[4-(3-hydroxyphenyl)-1,3-thiazol-2-yl]amino]-2,6-dimethyl-4-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)(Nc2nc(-c3cccc(O)c3)cs2)C(C(=O)OCC)C1c1ccccc1
InChIInChI=1S/C28H31N3O5S/c1-5-35-25(33)22-17(3)30-28(4,24(26(34)36-6-2)23(22)18-11-8-7-9-12-18)31-27-29-21(16-37-27)19-13-10-14-20(32)15-19/h7-16,23-24,30,32H,5-6H2,1-4H3,(H,29,31)
InChIKeyJJIPWXSOEFSHSP-UHFFFAOYSA-N
XLogP5.05
TPSA109.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.64
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

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 2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2,6-dimethyl-4-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate;hydrobromide
CID 88647668
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 2,6-dimethyl-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate
CID 70415168
dimethyl 2-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2,6-dimethyl-4-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate
CID 88647386
dimethyl 2,6-dimethyl-4-phenyl-2-[[4-(2-sulfamoylphenyl)-1,3-thiazol-2-yl]amino]-3,4-dihydro-1H-pyridine-3,5-dicarboxylate
CID 88646539
dimethyl 2-[[4-(5-bromo-2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2,6-dimethyl-4-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate
CID 88646554
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
ethyl 2-[[4-(3-hydroxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoacetate
CID 13177556
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 2,6-dimethyl-4-[3-[[4-(3-methylphenyl)-1,3-thiazol-2-yl]amino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 88647595

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[4-(3-hydroxyphenyl)-1,3-thiazol-2-yl]amino]-2,6-dimethyl-4-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate?
The IUPAC name of 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) is diethyl 2-[[4-(3-hydroxyphenyl)-1,3-thiazol-2-yl]amino]-2,6-dimethyl-4-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 2-[[4-(3-hydroxyphenyl)-1,3-thiazol-2-yl]amino]-2,6-dimethyl-4-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 2-[[4-(3-hydroxyphenyl)-1,3-thiazol-2-yl]amino]-2,6-dimethyl-4-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)NC(C)(Nc2nc(-c3cccc(O)c3)cs2)C(C(=O)OCC)C1c1ccccc1.
What is the InChIKey of diethyl 2-[[4-(3-hydroxyphenyl)-1,3-thiazol-2-yl]amino]-2,6-dimethyl-4-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate?
The InChIKey is JJIPWXSOEFSHSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O5S/c1-5-35-25(33)22-17(3)30-28(4,24(26(34)36-6-2)23(22)18-11-8-7-9-12-18)31-27-29-21(16-37-27)19-13-10-14-20(32)15-19/h7-16,23-24,30,32H,5-6H2,1-4H3,(H,29,31).
What are the key properties of diethyl 2-[[4-(3-hydroxyphenyl)-1,3-thiazol-2-yl]amino]-2,6-dimethyl-4-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate?
diethyl 2-[[4-(3-hydroxyphenyl)-1,3-thiazol-2-yl]amino]-2,6-dimethyl-4-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate has a molecular weight of 521.64 g/mol, XLogP of 5.05, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[4-(3-hydroxyphenyl)-1,3-thiazol-2-yl]amino]-2,6-dimethyl-4-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 88647788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).