dimethyl 2,6-dimethyl-2-(4-methyl-5-phenyl-1,3-thiazol-2-yl)-4-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate

C27H28N2O4S — CID 70414937

IUPACdimethyl 2,6-dimethyl-2-(4-methyl-5-phenyl-1,3-thiazol-2-yl)-4-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)(c2nc(C)c(-c3ccccc3)s2)C(C(=O)OC)C1c1ccccc1
InChIInChI=1S/C27H28N2O4S/c1-16-20(24(30)32-4)21(18-12-8-6-9-13-18)22(25(31)33-5)27(3,29-16)26-28-17(2)23(34-26)19-14-10-7-11-15-19/h6-15,21-22,29H,1-5H3
InChIKeyJTIYLEVBGHLZRW-UHFFFAOYSA-N
MW476.60 g/mol
LogP4.96
Rot. Bonds5

About dimethyl 2,6-dimethyl-2-(4-methyl-5-phenyl-1,3-thiazol-2-yl)-4-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate

dimethyl 2,6-dimethyl-2-(4-methyl-5-phenyl-1,3-thiazol-2-yl)-4-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate (PubChem CID 70414937) has the molecular formula C27H28N2O4S and a molecular weight of 476.60 g/mol. Its IUPAC name is dimethyl 2,6-dimethyl-2-(4-methyl-5-phenyl-1,3-thiazol-2-yl)-4-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2,6-dimethyl-2-(4-methyl-5-phenyl-1,3-thiazol-2-yl)-4-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate
PubChem CID70414937
Molecular FormulaC27H28N2O4S
Molecular Weight476.60 g/mol
Exact Mass476.18
IUPAC Namedimethyl 2,6-dimethyl-2-(4-methyl-5-phenyl-1,3-thiazol-2-yl)-4-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)(c2nc(C)c(-c3ccccc3)s2)C(C(=O)OC)C1c1ccccc1
InChIInChI=1S/C27H28N2O4S/c1-16-20(24(30)32-4)21(18-12-8-6-9-13-18)22(25(31)33-5)27(3,29-16)26-28-17(2)23(34-26)19-14-10-7-11-15-19/h6-15,21-22,29H,1-5H3
InChIKeyJTIYLEVBGHLZRW-UHFFFAOYSA-N
XLogP4.96
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2,6-dimethyl-2-(4-methyl-5-phenyl-1,3-thiazol-2-yl)-4-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 2,6-dimethyl-2-(4-methyl-5-phenyl-1,3-thiazol-2-yl)-4-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate (CID 70414937) is dimethyl 2,6-dimethyl-2-(4-methyl-5-phenyl-1,3-thiazol-2-yl)-4-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 2,6-dimethyl-2-(4-methyl-5-phenyl-1,3-thiazol-2-yl)-4-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 2,6-dimethyl-2-(4-methyl-5-phenyl-1,3-thiazol-2-yl)-4-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate is COC(=O)C1=C(C)NC(C)(c2nc(C)c(-c3ccccc3)s2)C(C(=O)OC)C1c1ccccc1.
What is the InChIKey of dimethyl 2,6-dimethyl-2-(4-methyl-5-phenyl-1,3-thiazol-2-yl)-4-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate?
The InChIKey is JTIYLEVBGHLZRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O4S/c1-16-20(24(30)32-4)21(18-12-8-6-9-13-18)22(25(31)33-5)27(3,29-16)26-28-17(2)23(34-26)19-14-10-7-11-15-19/h6-15,21-22,29H,1-5H3.
What are the key properties of dimethyl 2,6-dimethyl-2-(4-methyl-5-phenyl-1,3-thiazol-2-yl)-4-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate?
dimethyl 2,6-dimethyl-2-(4-methyl-5-phenyl-1,3-thiazol-2-yl)-4-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate has a molecular weight of 476.60 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,6-dimethyl-2-(4-methyl-5-phenyl-1,3-thiazol-2-yl)-4-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 70414937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).