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

C29H32N2O5S — CID 70414736

IUPACdiethyl 2-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-2,6-dimethyl-4-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)(c2nc(-c3ccccc3OC)cs2)C(C(=O)OCC)C1c1ccccc1
InChIInChI=1S/C29H32N2O5S/c1-6-35-26(32)23-18(3)31-29(4,25(27(33)36-7-2)24(23)19-13-9-8-10-14-19)28-30-21(17-37-28)20-15-11-12-16-22(20)34-5/h8-17,24-25,31H,6-7H2,1-5H3
InChIKeyDTGHTAKWOUZGAX-UHFFFAOYSA-N
MW520.65 g/mol
LogP5.44
Rot. Bonds8

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

diethyl 2-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-2,6-dimethyl-4-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate (PubChem CID 70414736) has the molecular formula C29H32N2O5S and a molecular weight of 520.65 g/mol. Its IUPAC name is diethyl 2-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-2,6-dimethyl-4-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-2,6-dimethyl-4-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate
PubChem CID70414736
Molecular FormulaC29H32N2O5S
Molecular Weight520.65 g/mol
Exact Mass520.20
IUPAC Namediethyl 2-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-2,6-dimethyl-4-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)(c2nc(-c3ccccc3OC)cs2)C(C(=O)OCC)C1c1ccccc1
InChIInChI=1S/C29H32N2O5S/c1-6-35-26(32)23-18(3)31-29(4,25(27(33)36-7-2)24(23)19-13-9-8-10-14-19)28-30-21(17-37-28)20-15-11-12-16-22(20)34-5/h8-17,24-25,31H,6-7H2,1-5H3
InChIKeyDTGHTAKWOUZGAX-UHFFFAOYSA-N
XLogP5.44
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.65
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-2,6-dimethyl-4-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 2-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-2,6-dimethyl-4-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate (CID 70414736) is diethyl 2-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-2,6-dimethyl-4-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 2-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-2,6-dimethyl-4-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 2-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-2,6-dimethyl-4-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)NC(C)(c2nc(-c3ccccc3OC)cs2)C(C(=O)OCC)C1c1ccccc1.
What is the InChIKey of diethyl 2-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-2,6-dimethyl-4-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate?
The InChIKey is DTGHTAKWOUZGAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O5S/c1-6-35-26(32)23-18(3)31-29(4,25(27(33)36-7-2)24(23)19-13-9-8-10-14-19)28-30-21(17-37-28)20-15-11-12-16-22(20)34-5/h8-17,24-25,31H,6-7H2,1-5H3.
What are the key properties of diethyl 2-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-2,6-dimethyl-4-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate?
diethyl 2-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-2,6-dimethyl-4-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate has a molecular weight of 520.65 g/mol, XLogP of 5.44, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-2,6-dimethyl-4-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 70414736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).