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

C24H28N2O6S — CID 70415380

IUPACdimethyl 2-[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]-2,6-dimethyl-4-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)Cc1csc(C2(C)NC(C)=C(C(=O)OC)C(c3ccccc3)C2C(=O)OC)n1
InChIInChI=1S/C24H28N2O6S/c1-6-32-17(27)12-16-13-33-23(25-16)24(3)20(22(29)31-5)19(15-10-8-7-9-11-15)18(14(2)26-24)21(28)30-4/h7-11,13,19-20,26H,6,12H2,1-5H3
InChIKeyKQVOTJQYIAHZNG-UHFFFAOYSA-N
MW472.56 g/mol
LogP3.09
Rot. Bonds7

About 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

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 (PubChem CID 70415380) has the molecular formula C24H28N2O6S and a molecular weight of 472.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedimethyl 2-[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]-2,6-dimethyl-4-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate
PubChem CID70415380
Molecular FormulaC24H28N2O6S
Molecular Weight472.56 g/mol
Exact Mass472.17
IUPAC Namedimethyl 2-[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]-2,6-dimethyl-4-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)Cc1csc(C2(C)NC(C)=C(C(=O)OC)C(c3ccccc3)C2C(=O)OC)n1
InChIInChI=1S/C24H28N2O6S/c1-6-32-17(27)12-16-13-33-23(25-16)24(3)20(22(29)31-5)19(15-10-8-7-9-11-15)18(14(2)26-24)21(28)30-4/h7-11,13,19-20,26H,6,12H2,1-5H3
InChIKeyKQVOTJQYIAHZNG-UHFFFAOYSA-N
XLogP3.09
TPSA103.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.56
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

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 2,6-dimethyl-2-(4-methyl-5-phenyl-1,3-thiazol-2-yl)-4-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate
CID 70414937
diethyl 2-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-2,6-dimethyl-4-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate
CID 70414736
dimethyl 4-(4,5-dimethyl-1,3-thiazol-2-yl)-2,6-dimethyl-2-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate
CID 21296464
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
ethyl 2-[2-(1-phenylcyclopropyl)-1,3-thiazol-4-yl]acetate
CID 80573999
ethyl 2-[2-(benzylamino)-1,3-thiazol-4-yl]acetate
CID 1132760
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
chlorobenzene;dimethyl 2,6-dimethyl-2-phenyl-4-(1,3-thiazol-2-yl)-3,4-dihydro-1H-pyridine-3,5-dicarboxylate
CID 21296498
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)Cc1csc(C2(C)NC(C)=C(C(=O)OC)C(c3ccccc3)C2C(=O)OC)n1.
What is the InChIKey of 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?
The InChIKey is KQVOTJQYIAHZNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O6S/c1-6-32-17(27)12-16-13-33-23(25-16)24(3)20(22(29)31-5)19(15-10-8-7-9-11-15)18(14(2)26-24)21(28)30-4/h7-11,13,19-20,26H,6,12H2,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 472.56 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70415380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).