diethyl 3-[[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]amino]-2,6-dimethyl-4-phenyl-2,4-dihydro-1H-pyridine-3,5-dicarboxylate

C28H31N3O5S — CID 88647117

IUPACdiethyl 3-[[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]amino]-2,6-dimethyl-4-phenyl-2,4-dihydro-1H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)C(Nc2nc(-c3ccccc3O)cs2)(C(=O)OCC)C1c1ccccc1
InChIInChI=1S/C28H31N3O5S/c1-5-35-25(33)23-17(3)29-18(4)28(26(34)36-6-2,24(23)19-12-8-7-9-13-19)31-27-30-21(16-37-27)20-14-10-11-15-22(20)32/h7-16,18,24,29,32H,5-6H2,1-4H3,(H,30,31)
InChIKeyLYPZBGDTRXFWQT-UHFFFAOYSA-N
MW521.64 g/mol
LogP4.84
Rot. Bonds8

About diethyl 3-[[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]amino]-2,6-dimethyl-4-phenyl-2,4-dihydro-1H-pyridine-3,5-dicarboxylate

diethyl 3-[[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]amino]-2,6-dimethyl-4-phenyl-2,4-dihydro-1H-pyridine-3,5-dicarboxylate (PubChem CID 88647117) has the molecular formula C28H31N3O5S and a molecular weight of 521.64 g/mol. Its IUPAC name is diethyl 3-[[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]amino]-2,6-dimethyl-4-phenyl-2,4-dihydro-1H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-[[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]amino]-2,6-dimethyl-4-phenyl-2,4-dihydro-1H-pyridine-3,5-dicarboxylate
PubChem CID88647117
Molecular FormulaC28H31N3O5S
Molecular Weight521.64 g/mol
Exact Mass521.20
IUPAC Namediethyl 3-[[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]amino]-2,6-dimethyl-4-phenyl-2,4-dihydro-1H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)C(Nc2nc(-c3ccccc3O)cs2)(C(=O)OCC)C1c1ccccc1
InChIInChI=1S/C28H31N3O5S/c1-5-35-25(33)23-17(3)29-18(4)28(26(34)36-6-2,24(23)19-12-8-7-9-13-19)31-27-30-21(16-37-27)20-14-10-11-15-22(20)32/h7-16,18,24,29,32H,5-6H2,1-4H3,(H,30,31)
InChIKeyLYPZBGDTRXFWQT-UHFFFAOYSA-N
XLogP4.84
TPSA109.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.64
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of diethyl 3-[[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]amino]-2,6-dimethyl-4-phenyl-2,4-dihydro-1H-pyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 3-[[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]amino]-2,6-dimethyl-4-phenyl-2,4-dihydro-1H-pyridine-3,5-dicarboxylate (CID 88647117) is diethyl 3-[[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]amino]-2,6-dimethyl-4-phenyl-2,4-dihydro-1H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 3-[[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]amino]-2,6-dimethyl-4-phenyl-2,4-dihydro-1H-pyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 3-[[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]amino]-2,6-dimethyl-4-phenyl-2,4-dihydro-1H-pyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)NC(C)C(Nc2nc(-c3ccccc3O)cs2)(C(=O)OCC)C1c1ccccc1.
What is the InChIKey of diethyl 3-[[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]amino]-2,6-dimethyl-4-phenyl-2,4-dihydro-1H-pyridine-3,5-dicarboxylate?
The InChIKey is LYPZBGDTRXFWQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O5S/c1-5-35-25(33)23-17(3)29-18(4)28(26(34)36-6-2,24(23)19-12-8-7-9-13-19)31-27-30-21(16-37-27)20-14-10-11-15-22(20)32/h7-16,18,24,29,32H,5-6H2,1-4H3,(H,30,31).
What are the key properties of diethyl 3-[[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]amino]-2,6-dimethyl-4-phenyl-2,4-dihydro-1H-pyridine-3,5-dicarboxylate?
diethyl 3-[[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]amino]-2,6-dimethyl-4-phenyl-2,4-dihydro-1H-pyridine-3,5-dicarboxylate has a molecular weight of 521.64 g/mol, XLogP of 4.84, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-[[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]amino]-2,6-dimethyl-4-phenyl-2,4-dihydro-1H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 88647117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).