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

C31H34N4O6S — CID 54073592

IUPACdiethyl 4-[2-[[4-(3-acetamido-4-methoxyphenyl)-1,3-thiazol-2-yl]amino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)N=C(C)C(C(=O)OCC)C1c1ccccc1Nc1nc(-c2ccc(OC)c(NC(C)=O)c2)cs1
InChIInChI=1S/C31H34N4O6S/c1-7-40-29(37)26-17(3)32-18(4)27(30(38)41-8-2)28(26)21-11-9-10-12-22(21)34-31-35-24(16-42-31)20-13-14-25(39-6)23(15-20)33-19(5)36/h9-16,26,28H,7-8H2,1-6H3,(H,33,36)(H,34,35)
InChIKeyMIDZBDCZBSHZFQ-UHFFFAOYSA-N
MW590.70 g/mol
LogP6.10
Rot. Bonds10

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

diethyl 4-[2-[[4-(3-acetamido-4-methoxyphenyl)-1,3-thiazol-2-yl]amino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 54073592) has the molecular formula C31H34N4O6S and a molecular weight of 590.70 g/mol. Its IUPAC name is diethyl 4-[2-[[4-(3-acetamido-4-methoxyphenyl)-1,3-thiazol-2-yl]amino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-[2-[[4-(3-acetamido-4-methoxyphenyl)-1,3-thiazol-2-yl]amino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
PubChem CID54073592
Molecular FormulaC31H34N4O6S
Molecular Weight590.70 g/mol
Exact Mass590.22
IUPAC Namediethyl 4-[2-[[4-(3-acetamido-4-methoxyphenyl)-1,3-thiazol-2-yl]amino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)N=C(C)C(C(=O)OCC)C1c1ccccc1Nc1nc(-c2ccc(OC)c(NC(C)=O)c2)cs1
InChIInChI=1S/C31H34N4O6S/c1-7-40-29(37)26-17(3)32-18(4)27(30(38)41-8-2)28(26)21-11-9-10-12-22(21)34-31-35-24(16-42-31)20-13-14-25(39-6)23(15-20)33-19(5)36/h9-16,26,28H,7-8H2,1-6H3,(H,33,36)(H,34,35)
InChIKeyMIDZBDCZBSHZFQ-UHFFFAOYSA-N
XLogP6.10
TPSA128.21 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.70
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze diethyl 4-[2-[[4-(3-acetamido-4-methoxyphenyl)-1,3-thiazol-2-yl]amino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate with MolForge

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Related Compounds

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-[3-[4-(3-acetamido-4-methoxyphenyl)-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54320234
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-acetamido-4-methoxyphenyl)-1,3-thiazol-2-yl]amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 21296505
diethyl 4-[2-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 88647499
diethyl 2,6-dimethyl-4-[2-(4-pyridin-4-yl-1,3-thiazol-2-yl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 54068366
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
diethyl 6-(acetyloxymethyl)-4-[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]phenyl]-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54411539
diethyl 2-(hydroxymethyl)-6-methyl-4-[2-[(4-phenyl-1,3-thiazol-2-yl)amino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 88647098
2-methoxy-N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]benzamide
CID 100801615
4-ethyl-N-[3-[2-(2-methoxyanilino)-1,3-thiazol-4-yl]phenyl]benzamide
CID 3877402
5-O-ethyl 3-O-methyl 4-(4-hydroxy-3-methoxyphenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54092006

Frequently Asked Questions

What is the IUPAC name of diethyl 4-[2-[[4-(3-acetamido-4-methoxyphenyl)-1,3-thiazol-2-yl]amino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 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) is diethyl 4-[2-[[4-(3-acetamido-4-methoxyphenyl)-1,3-thiazol-2-yl]amino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 4-[2-[[4-(3-acetamido-4-methoxyphenyl)-1,3-thiazol-2-yl]amino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 4-[2-[[4-(3-acetamido-4-methoxyphenyl)-1,3-thiazol-2-yl]amino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)N=C(C)C(C(=O)OCC)C1c1ccccc1Nc1nc(-c2ccc(OC)c(NC(C)=O)c2)cs1.
What is the InChIKey of diethyl 4-[2-[[4-(3-acetamido-4-methoxyphenyl)-1,3-thiazol-2-yl]amino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is MIDZBDCZBSHZFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O6S/c1-7-40-29(37)26-17(3)32-18(4)27(30(38)41-8-2)28(26)21-11-9-10-12-22(21)34-31-35-24(16-42-31)20-13-14-25(39-6)23(15-20)33-19(5)36/h9-16,26,28H,7-8H2,1-6H3,(H,33,36)(H,34,35).
What are the key properties of diethyl 4-[2-[[4-(3-acetamido-4-methoxyphenyl)-1,3-thiazol-2-yl]amino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate?
diethyl 4-[2-[[4-(3-acetamido-4-methoxyphenyl)-1,3-thiazol-2-yl]amino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 590.70 g/mol, XLogP of 6.10, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-[2-[[4-(3-acetamido-4-methoxyphenyl)-1,3-thiazol-2-yl]amino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 54073592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).