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

C28H27N3O5S — CID 54542129

IUPACdimethyl 4-[3-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)N=C(C)C(C(=O)OC)C1c1cccc(-c2nc(-c3ccc(NC(C)=O)cc3)cs2)c1
InChIInChI=1S/C28H27N3O5S/c1-15-23(27(33)35-4)25(24(16(2)29-15)28(34)36-5)19-7-6-8-20(13-19)26-31-22(14-37-26)18-9-11-21(12-10-18)30-17(3)32/h6-14,23,25H,1-5H3,(H,30,32)
InChIKeyZDYRTOMXSLTYDX-UHFFFAOYSA-N
MW517.61 g/mol
LogP5.23
Rot. Bonds6

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

dimethyl 4-[3-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 54542129) has the molecular formula C28H27N3O5S and a molecular weight of 517.61 g/mol. Its IUPAC name is dimethyl 4-[3-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-[3-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
PubChem CID54542129
Molecular FormulaC28H27N3O5S
Molecular Weight517.61 g/mol
Exact Mass517.17
IUPAC Namedimethyl 4-[3-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)N=C(C)C(C(=O)OC)C1c1cccc(-c2nc(-c3ccc(NC(C)=O)cc3)cs2)c1
InChIInChI=1S/C28H27N3O5S/c1-15-23(27(33)35-4)25(24(16(2)29-15)28(34)36-5)19-7-6-8-20(13-19)26-31-22(14-37-26)18-9-11-21(12-10-18)30-17(3)32/h6-14,23,25H,1-5H3,(H,30,32)
InChIKeyZDYRTOMXSLTYDX-UHFFFAOYSA-N
XLogP5.23
TPSA106.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.61
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

dimethyl 2,6-dimethyl-4-[3-[4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 54027591
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
dimethyl (4R)-4-(4-acetamidophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 7067578
dimethyl 4-(4-acetamidophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54214199
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
dimethyl 4-[3-[4-(4-carbamoylphenyl)-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 21296633
dimethyl 2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 54464273
dimethyl 4-[2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54139635
dimethyl 4-(3,4-dichlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 78460235
N-[4-[2-(3-acetamidophenyl)-1,3-thiazol-4-yl]phenyl]propanamide
CID 122159689
dimethyl 4-[3-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70414249
dimethyl (4R)-4-(4-methoxyphenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 6925959

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-[3-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 4-[3-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate (CID 54542129) is dimethyl 4-[3-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 4-[3-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 4-[3-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)N=C(C)C(C(=O)OC)C1c1cccc(-c2nc(-c3ccc(NC(C)=O)cc3)cs2)c1.
What is the InChIKey of dimethyl 4-[3-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is ZDYRTOMXSLTYDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O5S/c1-15-23(27(33)35-4)25(24(16(2)29-15)28(34)36-5)19-7-6-8-20(13-19)26-31-22(14-37-26)18-9-11-21(12-10-18)30-17(3)32/h6-14,23,25H,1-5H3,(H,30,32).
What are the key properties of dimethyl 4-[3-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate?
dimethyl 4-[3-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 517.61 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-[3-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 54542129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).