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

C27H27N3O4S — CID 54068366

IUPACdiethyl 2,6-dimethyl-4-[2-(4-pyridin-4-yl-1,3-thiazol-2-yl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)N=C(C)C(C(=O)OCC)C1c1ccccc1-c1nc(-c2ccncc2)cs1
InChIInChI=1S/C27H27N3O4S/c1-5-33-26(31)22-16(3)29-17(4)23(27(32)34-6-2)24(22)19-9-7-8-10-20(19)25-30-21(15-35-25)18-11-13-28-14-12-18/h7-15,22,24H,5-6H2,1-4H3
InChIKeyMEQRRJCDFUNJQL-UHFFFAOYSA-N
MW489.60 g/mol
LogP5.45
Rot. Bonds7

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

diethyl 2,6-dimethyl-4-[2-(4-pyridin-4-yl-1,3-thiazol-2-yl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 54068366) has the molecular formula C27H27N3O4S and a molecular weight of 489.60 g/mol. Its IUPAC name is diethyl 2,6-dimethyl-4-[2-(4-pyridin-4-yl-1,3-thiazol-2-yl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 2,6-dimethyl-4-[2-(4-pyridin-4-yl-1,3-thiazol-2-yl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
PubChem CID54068366
Molecular FormulaC27H27N3O4S
Molecular Weight489.60 g/mol
Exact Mass489.17
IUPAC Namediethyl 2,6-dimethyl-4-[2-(4-pyridin-4-yl-1,3-thiazol-2-yl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)N=C(C)C(C(=O)OCC)C1c1ccccc1-c1nc(-c2ccncc2)cs1
InChIInChI=1S/C27H27N3O4S/c1-5-33-26(31)22-16(3)29-17(4)23(27(32)34-6-2)24(22)19-9-7-8-10-20(19)25-30-21(15-35-25)18-11-13-28-14-12-18/h7-15,22,24H,5-6H2,1-4H3
InChIKeyMEQRRJCDFUNJQL-UHFFFAOYSA-N
XLogP5.45
TPSA90.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.60
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

diethyl 6-(acetyloxymethyl)-4-[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]phenyl]-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54411539
dimethyl 4-[2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54139635
diethyl 2,6-dimethyl-4-[2-[[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]amino]phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 54346578
diethyl 4-(1-benzothiophen-3-yl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 90915735
diethyl 4-[2-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]amino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54385782
diethyl 4-[2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 21296810
diethyl 2,6-dimethyl-4-[3-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 54540546
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-acetamido-4-methoxyphenyl)-1,3-thiazol-2-yl]amino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54073592
diethyl 2,6-dimethyl-4-[2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 21296562
diethyl 4-[3-[4-(3-acetamido-4-methoxyphenyl)-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54320234
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-[2-(4-pyridin-4-yl-1,3-thiazol-2-yl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 2,6-dimethyl-4-[2-(4-pyridin-4-yl-1,3-thiazol-2-yl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate (CID 54068366) is diethyl 2,6-dimethyl-4-[2-(4-pyridin-4-yl-1,3-thiazol-2-yl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 2,6-dimethyl-4-[2-(4-pyridin-4-yl-1,3-thiazol-2-yl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 2,6-dimethyl-4-[2-(4-pyridin-4-yl-1,3-thiazol-2-yl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)N=C(C)C(C(=O)OCC)C1c1ccccc1-c1nc(-c2ccncc2)cs1.
What is the InChIKey of diethyl 2,6-dimethyl-4-[2-(4-pyridin-4-yl-1,3-thiazol-2-yl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is MEQRRJCDFUNJQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O4S/c1-5-33-26(31)22-16(3)29-17(4)23(27(32)34-6-2)24(22)19-9-7-8-10-20(19)25-30-21(15-35-25)18-11-13-28-14-12-18/h7-15,22,24H,5-6H2,1-4H3.
What are the key properties of diethyl 2,6-dimethyl-4-[2-(4-pyridin-4-yl-1,3-thiazol-2-yl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate?
diethyl 2,6-dimethyl-4-[2-(4-pyridin-4-yl-1,3-thiazol-2-yl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 489.60 g/mol, XLogP of 5.45, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,6-dimethyl-4-[2-(4-pyridin-4-yl-1,3-thiazol-2-yl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 54068366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).