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

C24H30N4O5S — CID 21296783

IUPACdiethyl 2,6-dimethyl-4-[methylcarbamoyl(1,3-thiazol-2-yl)amino]-2-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)(c2ccccc2)C(C(=O)OCC)C1N(C(=O)NC)c1nccs1
InChIInChI=1S/C24H30N4O5S/c1-6-32-20(29)17-15(3)27-24(4,16-11-9-8-10-12-16)18(21(30)33-7-2)19(17)28(22(31)25-5)23-26-13-14-34-23/h8-14,18-19,27H,6-7H2,1-5H3,(H,25,31)
InChIKeyALWHFJVLZQMSFS-UHFFFAOYSA-N
MW486.59 g/mol
LogP3.19
Rot. Bonds7

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

diethyl 2,6-dimethyl-4-[methylcarbamoyl(1,3-thiazol-2-yl)amino]-2-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate (PubChem CID 21296783) has the molecular formula C24H30N4O5S and a molecular weight of 486.59 g/mol. Its IUPAC name is diethyl 2,6-dimethyl-4-[methylcarbamoyl(1,3-thiazol-2-yl)amino]-2-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 2,6-dimethyl-4-[methylcarbamoyl(1,3-thiazol-2-yl)amino]-2-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate
PubChem CID21296783
Molecular FormulaC24H30N4O5S
Molecular Weight486.59 g/mol
Exact Mass486.19
IUPAC Namediethyl 2,6-dimethyl-4-[methylcarbamoyl(1,3-thiazol-2-yl)amino]-2-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)(c2ccccc2)C(C(=O)OCC)C1N(C(=O)NC)c1nccs1
InChIInChI=1S/C24H30N4O5S/c1-6-32-20(29)17-15(3)27-24(4,16-11-9-8-10-12-16)18(21(30)33-7-2)19(17)28(22(31)25-5)23-26-13-14-34-23/h8-14,18-19,27H,6-7H2,1-5H3,(H,25,31)
InChIKeyALWHFJVLZQMSFS-UHFFFAOYSA-N
XLogP3.19
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.59
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of diethyl 2,6-dimethyl-4-[methylcarbamoyl(1,3-thiazol-2-yl)amino]-2-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 2,6-dimethyl-4-[methylcarbamoyl(1,3-thiazol-2-yl)amino]-2-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate (CID 21296783) is diethyl 2,6-dimethyl-4-[methylcarbamoyl(1,3-thiazol-2-yl)amino]-2-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 2,6-dimethyl-4-[methylcarbamoyl(1,3-thiazol-2-yl)amino]-2-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 2,6-dimethyl-4-[methylcarbamoyl(1,3-thiazol-2-yl)amino]-2-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)NC(C)(c2ccccc2)C(C(=O)OCC)C1N(C(=O)NC)c1nccs1.
What is the InChIKey of diethyl 2,6-dimethyl-4-[methylcarbamoyl(1,3-thiazol-2-yl)amino]-2-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate?
The InChIKey is ALWHFJVLZQMSFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O5S/c1-6-32-20(29)17-15(3)27-24(4,16-11-9-8-10-12-16)18(21(30)33-7-2)19(17)28(22(31)25-5)23-26-13-14-34-23/h8-14,18-19,27H,6-7H2,1-5H3,(H,25,31).
What are the key properties of diethyl 2,6-dimethyl-4-[methylcarbamoyl(1,3-thiazol-2-yl)amino]-2-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate?
diethyl 2,6-dimethyl-4-[methylcarbamoyl(1,3-thiazol-2-yl)amino]-2-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate has a molecular weight of 486.59 g/mol, XLogP of 3.19, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,6-dimethyl-4-[methylcarbamoyl(1,3-thiazol-2-yl)amino]-2-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 21296783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).