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

C28H29N3O5S — CID 88647098

IUPACdiethyl 2-(hydroxymethyl)-6-methyl-4-[2-[(4-phenyl-1,3-thiazol-2-yl)amino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(CO)=C(C(=O)OCC)C1c1ccccc1Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C28H29N3O5S/c1-4-35-26(33)23-17(3)29-21(15-32)25(27(34)36-5-2)24(23)19-13-9-10-14-20(19)30-28-31-22(16-37-28)18-11-7-6-8-12-18/h6-14,16,24,29,32H,4-5,15H2,1-3H3,(H,30,31)
InChIKeyATJIGOYBHFWRGB-UHFFFAOYSA-N
MW519.62 g/mol
LogP4.89
Rot. Bonds9

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

diethyl 2-(hydroxymethyl)-6-methyl-4-[2-[(4-phenyl-1,3-thiazol-2-yl)amino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 88647098) has the molecular formula C28H29N3O5S and a molecular weight of 519.62 g/mol. Its IUPAC name is diethyl 2-(hydroxymethyl)-6-methyl-4-[2-[(4-phenyl-1,3-thiazol-2-yl)amino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-(hydroxymethyl)-6-methyl-4-[2-[(4-phenyl-1,3-thiazol-2-yl)amino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID88647098
Molecular FormulaC28H29N3O5S
Molecular Weight519.62 g/mol
Exact Mass519.18
IUPAC Namediethyl 2-(hydroxymethyl)-6-methyl-4-[2-[(4-phenyl-1,3-thiazol-2-yl)amino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(CO)=C(C(=O)OCC)C1c1ccccc1Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C28H29N3O5S/c1-4-35-26(33)23-17(3)29-21(15-32)25(27(34)36-5-2)24(23)19-13-9-10-14-20(19)30-28-31-22(16-37-28)18-11-7-6-8-12-18/h6-14,16,24,29,32H,4-5,15H2,1-3H3,(H,30,31)
InChIKeyATJIGOYBHFWRGB-UHFFFAOYSA-N
XLogP4.89
TPSA109.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.62
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-(hydroxymethyl)-6-methyl-4-[2-[(4-phenyl-1,3-thiazol-2-yl)amino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 2-(hydroxymethyl)-6-methyl-4-[2-[(4-phenyl-1,3-thiazol-2-yl)amino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate (CID 88647098) is diethyl 2-(hydroxymethyl)-6-methyl-4-[2-[(4-phenyl-1,3-thiazol-2-yl)amino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 2-(hydroxymethyl)-6-methyl-4-[2-[(4-phenyl-1,3-thiazol-2-yl)amino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 2-(hydroxymethyl)-6-methyl-4-[2-[(4-phenyl-1,3-thiazol-2-yl)amino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)NC(CO)=C(C(=O)OCC)C1c1ccccc1Nc1nc(-c2ccccc2)cs1.
What is the InChIKey of diethyl 2-(hydroxymethyl)-6-methyl-4-[2-[(4-phenyl-1,3-thiazol-2-yl)amino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is ATJIGOYBHFWRGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O5S/c1-4-35-26(33)23-17(3)29-21(15-32)25(27(34)36-5-2)24(23)19-13-9-10-14-20(19)30-28-31-22(16-37-28)18-11-7-6-8-12-18/h6-14,16,24,29,32H,4-5,15H2,1-3H3,(H,30,31).
What are the key properties of diethyl 2-(hydroxymethyl)-6-methyl-4-[2-[(4-phenyl-1,3-thiazol-2-yl)amino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate?
diethyl 2-(hydroxymethyl)-6-methyl-4-[2-[(4-phenyl-1,3-thiazol-2-yl)amino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 519.62 g/mol, XLogP of 4.89, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(hydroxymethyl)-6-methyl-4-[2-[(4-phenyl-1,3-thiazol-2-yl)amino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 88647098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).