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

C28H30BrN3O6S — CID 88646554

IUPACdimethyl 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
SMILESCOC(=O)C1=C(C)NC(C)(Nc2nc(-c3cc(Br)c(OC)cc3OC)cs2)C(C(=O)OC)C1c1ccccc1
InChIInChI=1S/C28H30BrN3O6S/c1-15-22(25(33)37-5)23(16-10-8-7-9-11-16)24(26(34)38-6)28(2,31-15)32-27-30-19(14-39-27)17-12-18(29)21(36-4)13-20(17)35-3/h7-14,23-24,31H,1-6H3,(H,30,32)
InChIKeyXPIMQWZLOMLBPN-UHFFFAOYSA-N
MW616.53 g/mol
LogP5.34
Rot. Bonds8

About 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

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 (PubChem CID 88646554) has the molecular formula C28H30BrN3O6S and a molecular weight of 616.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedimethyl 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
PubChem CID88646554
Molecular FormulaC28H30BrN3O6S
Molecular Weight616.53 g/mol
Exact Mass615.10
IUPAC Namedimethyl 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
SMILESCOC(=O)C1=C(C)NC(C)(Nc2nc(-c3cc(Br)c(OC)cc3OC)cs2)C(C(=O)OC)C1c1ccccc1
InChIInChI=1S/C28H30BrN3O6S/c1-15-22(25(33)37-5)23(16-10-8-7-9-11-16)24(26(34)38-6)28(2,31-15)32-27-30-19(14-39-27)17-12-18(29)21(36-4)13-20(17)35-3/h7-14,23-24,31H,1-6H3,(H,30,32)
InChIKeyXPIMQWZLOMLBPN-UHFFFAOYSA-N
XLogP5.34
TPSA108.01 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.53
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

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 2,6-dimethyl-4-phenyl-2-[[4-(2-sulfamoylphenyl)-1,3-thiazol-2-yl]amino]-3,4-dihydro-1H-pyridine-3,5-dicarboxylate
CID 88646539
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 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
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 4-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2,6-dimethyl-2-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate
CID 21296796
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 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
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 2,6-dimethyl-4-(4-methyl-1,3-thiazol-2-yl)-2-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate
CID 21296692
dimethyl 4-[[4-(4-methoxy-3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2,6-dimethyl-2-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate
CID 21296743

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C1=C(C)NC(C)(Nc2nc(-c3cc(Br)c(OC)cc3OC)cs2)C(C(=O)OC)C1c1ccccc1.
What is the InChIKey of 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?
The InChIKey is XPIMQWZLOMLBPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30BrN3O6S/c1-15-22(25(33)37-5)23(16-10-8-7-9-11-16)24(26(34)38-6)28(2,31-15)32-27-30-19(14-39-27)17-12-18(29)21(36-4)13-20(17)35-3/h7-14,23-24,31H,1-6H3,(H,30,32).
What are the key properties of 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?
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 has a molecular weight of 616.53 g/mol, XLogP of 5.34, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 88646554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).