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

C28H30ClN3O4S — CID 88647321

IUPACdiethyl 3-[[4-(2-chlorophenyl)-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(-c3ccccc3Cl)cs2)(C(=O)OCC)C1c1ccccc1
InChIInChI=1S/C28H30ClN3O4S/c1-5-35-25(33)23-17(3)30-18(4)28(26(34)36-6-2,24(23)19-12-8-7-9-13-19)32-27-31-22(16-37-27)20-14-10-11-15-21(20)29/h7-16,18,24,30H,5-6H2,1-4H3,(H,31,32)
InChIKeyQBTDMZYEFWLGSO-UHFFFAOYSA-N
MW540.09 g/mol
LogP5.79
Rot. Bonds8

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

diethyl 3-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2,6-dimethyl-4-phenyl-2,4-dihydro-1H-pyridine-3,5-dicarboxylate (PubChem CID 88647321) has the molecular formula C28H30ClN3O4S and a molecular weight of 540.09 g/mol. Its IUPAC name is diethyl 3-[[4-(2-chlorophenyl)-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-chlorophenyl)-1,3-thiazol-2-yl]amino]-2,6-dimethyl-4-phenyl-2,4-dihydro-1H-pyridine-3,5-dicarboxylate
PubChem CID88647321
Molecular FormulaC28H30ClN3O4S
Molecular Weight540.09 g/mol
Exact Mass539.16
IUPAC Namediethyl 3-[[4-(2-chlorophenyl)-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(-c3ccccc3Cl)cs2)(C(=O)OCC)C1c1ccccc1
InChIInChI=1S/C28H30ClN3O4S/c1-5-35-25(33)23-17(3)30-18(4)28(26(34)36-6-2,24(23)19-12-8-7-9-13-19)32-27-31-22(16-37-27)20-14-10-11-15-21(20)29/h7-16,18,24,30H,5-6H2,1-4H3,(H,31,32)
InChIKeyQBTDMZYEFWLGSO-UHFFFAOYSA-N
XLogP5.79
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.09
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of diethyl 3-[[4-(2-chlorophenyl)-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-chlorophenyl)-1,3-thiazol-2-yl]amino]-2,6-dimethyl-4-phenyl-2,4-dihydro-1H-pyridine-3,5-dicarboxylate (CID 88647321) is diethyl 3-[[4-(2-chlorophenyl)-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-chlorophenyl)-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-chlorophenyl)-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(-c3ccccc3Cl)cs2)(C(=O)OCC)C1c1ccccc1.
What is the InChIKey of diethyl 3-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2,6-dimethyl-4-phenyl-2,4-dihydro-1H-pyridine-3,5-dicarboxylate?
The InChIKey is QBTDMZYEFWLGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN3O4S/c1-5-35-25(33)23-17(3)30-18(4)28(26(34)36-6-2,24(23)19-12-8-7-9-13-19)32-27-31-22(16-37-27)20-14-10-11-15-21(20)29/h7-16,18,24,30H,5-6H2,1-4H3,(H,31,32).
What are the key properties of diethyl 3-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2,6-dimethyl-4-phenyl-2,4-dihydro-1H-pyridine-3,5-dicarboxylate?
diethyl 3-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2,6-dimethyl-4-phenyl-2,4-dihydro-1H-pyridine-3,5-dicarboxylate has a molecular weight of 540.09 g/mol, XLogP of 5.79, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2,6-dimethyl-4-phenyl-2,4-dihydro-1H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 88647321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).