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

C31H38BrN3O6S — CID 88647027

IUPACdiethyl 2-[[4-(3,4-dimethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]amino]-2,6-dimethyl-4-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate;hydrobromide
SMILESBr.CCOC(=O)C1=C(C)NC(C)(Nc2nc(-c3ccc(OC)c(OC)c3)c(C)s2)C(C(=O)OCC)C1c1ccccc1
InChIInChI=1S/C31H37N3O6S.BrH/c1-8-39-28(35)24-18(3)33-31(5,26(29(36)40-9-2)25(24)20-13-11-10-12-14-20)34-30-32-27(19(4)41-30)21-15-16-22(37-6)23(17-21)38-7;/h10-17,25-26,33H,8-9H2,1-7H3,(H,32,34);1H
InChIKeyPEMISQQSJATNNO-UHFFFAOYSA-N
MW660.63 g/mol
LogP6.25
Rot. Bonds10

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

diethyl 2-[[4-(3,4-dimethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]amino]-2,6-dimethyl-4-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate;hydrobromide (PubChem CID 88647027) has the molecular formula C31H38BrN3O6S and a molecular weight of 660.63 g/mol. Its IUPAC name is diethyl 2-[[4-(3,4-dimethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]amino]-2,6-dimethyl-4-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate;hydrobromide.

Molecular Properties

Compound Namediethyl 2-[[4-(3,4-dimethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]amino]-2,6-dimethyl-4-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate;hydrobromide
PubChem CID88647027
Molecular FormulaC31H38BrN3O6S
Molecular Weight660.63 g/mol
Exact Mass659.17
IUPAC Namediethyl 2-[[4-(3,4-dimethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]amino]-2,6-dimethyl-4-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate;hydrobromide
SMILESBr.CCOC(=O)C1=C(C)NC(C)(Nc2nc(-c3ccc(OC)c(OC)c3)c(C)s2)C(C(=O)OCC)C1c1ccccc1
InChIInChI=1S/C31H37N3O6S.BrH/c1-8-39-28(35)24-18(3)33-31(5,26(29(36)40-9-2)25(24)20-13-11-10-12-14-20)34-30-32-27(19(4)41-30)21-15-16-22(37-6)23(17-21)38-7;/h10-17,25-26,33H,8-9H2,1-7H3,(H,32,34);1H
InChIKeyPEMISQQSJATNNO-UHFFFAOYSA-N
XLogP6.25
TPSA108.01 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.63
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Related Compounds

diethyl 2-[[4-(3,4-dimethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]amino]-2,6-dimethyl-4-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate
CID 88647028
diethyl 4-[[4-(3,4-dimethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]amino]-2,6-dimethyl-2-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate;hydrobromide
CID 21296431
diethyl 2,6-dimethyl-2-[(4-methyl-1,3-thiazol-2-yl)amino]-4-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate
CID 88647324
diethyl 2-[[4-(3-hydroxyphenyl)-1,3-thiazol-2-yl]amino]-2,6-dimethyl-4-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate
CID 88647788
dimethyl 3-[[4-(3,4-dimethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]amino]-2,6-dimethyl-4-phenyl-2,4-dihydro-1H-pyridine-3,5-dicarboxylate
CID 88646600
dimethyl 2-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2,6-dimethyl-4-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate
CID 88647386
dimethyl 2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2,6-dimethyl-4-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate;hydrobromide
CID 88647668
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
dimethyl 2-[[4-(5-bromo-2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2,6-dimethyl-4-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate
CID 88646554
diethyl 2,6-dimethyl-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate
CID 70415168
N-[4-(3,4-dimethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-2-methoxybenzamide
CID 1347169
N-[4-(3,4-dimethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]pentanamide
CID 48998332

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[4-(3,4-dimethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]amino]-2,6-dimethyl-4-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate;hydrobromide?
The IUPAC name of diethyl 2-[[4-(3,4-dimethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]amino]-2,6-dimethyl-4-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate;hydrobromide (CID 88647027) is diethyl 2-[[4-(3,4-dimethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]amino]-2,6-dimethyl-4-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate;hydrobromide.
What is the SMILES notation for diethyl 2-[[4-(3,4-dimethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]amino]-2,6-dimethyl-4-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate;hydrobromide?
The canonical SMILES for diethyl 2-[[4-(3,4-dimethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]amino]-2,6-dimethyl-4-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate;hydrobromide is Br.CCOC(=O)C1=C(C)NC(C)(Nc2nc(-c3ccc(OC)c(OC)c3)c(C)s2)C(C(=O)OCC)C1c1ccccc1.
What is the InChIKey of diethyl 2-[[4-(3,4-dimethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]amino]-2,6-dimethyl-4-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate;hydrobromide?
The InChIKey is PEMISQQSJATNNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O6S.BrH/c1-8-39-28(35)24-18(3)33-31(5,26(29(36)40-9-2)25(24)20-13-11-10-12-14-20)34-30-32-27(19(4)41-30)21-15-16-22(37-6)23(17-21)38-7;/h10-17,25-26,33H,8-9H2,1-7H3,(H,32,34);1H.
What are the key properties of diethyl 2-[[4-(3,4-dimethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]amino]-2,6-dimethyl-4-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate;hydrobromide?
diethyl 2-[[4-(3,4-dimethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]amino]-2,6-dimethyl-4-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate;hydrobromide has a molecular weight of 660.63 g/mol, XLogP of 6.25, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[4-(3,4-dimethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]amino]-2,6-dimethyl-4-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate;hydrobromide is sourced from PubChem (CID 88647027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).