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

C30H34BrN3O6S — CID 88646565

IUPACdiethyl 3-[[4-(5-bromo-2,4-dimethoxyphenyl)-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(-c3cc(Br)c(OC)cc3OC)cs2)(C(=O)OCC)C1c1ccccc1
InChIInChI=1S/C30H34BrN3O6S/c1-7-39-27(35)25-17(3)32-18(4)30(28(36)40-8-2,26(25)19-12-10-9-11-13-19)34-29-33-22(16-41-29)20-14-21(31)24(38-6)15-23(20)37-5/h9-16,18,26,32H,7-8H2,1-6H3,(H,33,34)
InChIKeyIRCFKLPZRBPUPJ-UHFFFAOYSA-N
MW644.59 g/mol
LogP5.92
Rot. Bonds10

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

diethyl 3-[[4-(5-bromo-2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2,6-dimethyl-4-phenyl-2,4-dihydro-1H-pyridine-3,5-dicarboxylate (PubChem CID 88646565) has the molecular formula C30H34BrN3O6S and a molecular weight of 644.59 g/mol. Its IUPAC name is diethyl 3-[[4-(5-bromo-2,4-dimethoxyphenyl)-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-(5-bromo-2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2,6-dimethyl-4-phenyl-2,4-dihydro-1H-pyridine-3,5-dicarboxylate
PubChem CID88646565
Molecular FormulaC30H34BrN3O6S
Molecular Weight644.59 g/mol
Exact Mass643.14
IUPAC Namediethyl 3-[[4-(5-bromo-2,4-dimethoxyphenyl)-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(-c3cc(Br)c(OC)cc3OC)cs2)(C(=O)OCC)C1c1ccccc1
InChIInChI=1S/C30H34BrN3O6S/c1-7-39-27(35)25-17(3)32-18(4)30(28(36)40-8-2,26(25)19-12-10-9-11-13-19)34-29-33-22(16-41-29)20-14-21(31)24(38-6)15-23(20)37-5/h9-16,18,26,32H,7-8H2,1-6H3,(H,33,34)
InChIKeyIRCFKLPZRBPUPJ-UHFFFAOYSA-N
XLogP5.92
TPSA108.01 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.59
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze diethyl 3-[[4-(5-bromo-2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2,6-dimethyl-4-phenyl-2,4-dihydro-1H-pyridine-3,5-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of diethyl 3-[[4-(5-bromo-2,4-dimethoxyphenyl)-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-(5-bromo-2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2,6-dimethyl-4-phenyl-2,4-dihydro-1H-pyridine-3,5-dicarboxylate (CID 88646565) is diethyl 3-[[4-(5-bromo-2,4-dimethoxyphenyl)-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-(5-bromo-2,4-dimethoxyphenyl)-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-(5-bromo-2,4-dimethoxyphenyl)-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(-c3cc(Br)c(OC)cc3OC)cs2)(C(=O)OCC)C1c1ccccc1.
What is the InChIKey of diethyl 3-[[4-(5-bromo-2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2,6-dimethyl-4-phenyl-2,4-dihydro-1H-pyridine-3,5-dicarboxylate?
The InChIKey is IRCFKLPZRBPUPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34BrN3O6S/c1-7-39-27(35)25-17(3)32-18(4)30(28(36)40-8-2,26(25)19-12-10-9-11-13-19)34-29-33-22(16-41-29)20-14-21(31)24(38-6)15-23(20)37-5/h9-16,18,26,32H,7-8H2,1-6H3,(H,33,34).
What are the key properties of diethyl 3-[[4-(5-bromo-2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2,6-dimethyl-4-phenyl-2,4-dihydro-1H-pyridine-3,5-dicarboxylate?
diethyl 3-[[4-(5-bromo-2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2,6-dimethyl-4-phenyl-2,4-dihydro-1H-pyridine-3,5-dicarboxylate has a molecular weight of 644.59 g/mol, XLogP of 5.92, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-[[4-(5-bromo-2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2,6-dimethyl-4-phenyl-2,4-dihydro-1H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 88646565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).