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

C27H28N4O4S — CID 54257523

IUPACdiethyl 2,6-dimethyl-4-[3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)N=C(C)C(C(=O)OCC)C1c1cccc(Nc2nc(-c3ccccn3)cs2)c1
InChIInChI=1S/C27H28N4O4S/c1-5-34-25(32)22-16(3)29-17(4)23(26(33)35-6-2)24(22)18-10-9-11-19(14-18)30-27-31-21(15-36-27)20-12-7-8-13-28-20/h7-15,22,24H,5-6H2,1-4H3,(H,30,31)
InChIKeyRBDGATFDOIKYQF-UHFFFAOYSA-N
MW504.61 g/mol
LogP5.52
Rot. Bonds8

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

diethyl 2,6-dimethyl-4-[3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl]-3,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 54257523) has the molecular formula C27H28N4O4S and a molecular weight of 504.61 g/mol. Its IUPAC name is diethyl 2,6-dimethyl-4-[3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl]-3,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 2,6-dimethyl-4-[3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
PubChem CID54257523
Molecular FormulaC27H28N4O4S
Molecular Weight504.61 g/mol
Exact Mass504.18
IUPAC Namediethyl 2,6-dimethyl-4-[3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)N=C(C)C(C(=O)OCC)C1c1cccc(Nc2nc(-c3ccccn3)cs2)c1
InChIInChI=1S/C27H28N4O4S/c1-5-34-25(32)22-16(3)29-17(4)23(26(33)35-6-2)24(22)18-10-9-11-19(14-18)30-27-31-21(15-36-27)20-12-7-8-13-28-20/h7-15,22,24H,5-6H2,1-4H3,(H,30,31)
InChIKeyRBDGATFDOIKYQF-UHFFFAOYSA-N
XLogP5.52
TPSA102.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.61
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

diethyl 4-(3-bromophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 78478429
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 2,6-dimethyl-4-[3-[[4-(3-methylphenyl)-1,3-thiazol-2-yl]amino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 88647595
diethyl 4-[3-[[4-(2-fluorophenyl)-1,3-thiazol-2-yl]amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 88646496
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-[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]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54320234
[3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] cyclopropanecarboxylate
CID 110492662
[3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] N-phenylcarbamate
CID 110492702
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
[3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] 3,3-diphenylpropanoate
CID 110492688
diethyl 2,6-dimethyl-4-[2-(4-pyridin-4-yl-1,3-thiazol-2-yl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 54068366

Frequently Asked Questions

What is the IUPAC name of diethyl 2,6-dimethyl-4-[3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl]-3,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 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) is diethyl 2,6-dimethyl-4-[3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl]-3,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 2,6-dimethyl-4-[3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl]-3,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 2,6-dimethyl-4-[3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl]-3,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)N=C(C)C(C(=O)OCC)C1c1cccc(Nc2nc(-c3ccccn3)cs2)c1.
What is the InChIKey of diethyl 2,6-dimethyl-4-[3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl]-3,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is RBDGATFDOIKYQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O4S/c1-5-34-25(32)22-16(3)29-17(4)23(26(33)35-6-2)24(22)18-10-9-11-19(14-18)30-27-31-21(15-36-27)20-12-7-8-13-28-20/h7-15,22,24H,5-6H2,1-4H3,(H,30,31).
What are the key properties of diethyl 2,6-dimethyl-4-[3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl]-3,4-dihydropyridine-3,5-dicarboxylate?
diethyl 2,6-dimethyl-4-[3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl]-3,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 504.61 g/mol, XLogP of 5.52, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,6-dimethyl-4-[3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl]-3,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 54257523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).