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

C26H26BrCl2N3O4S — CID 88647668

IUPACdimethyl 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
SMILESBr.COC(=O)C1=C(C)NC(C)(Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)C(C(=O)OC)C1c1ccccc1
InChIInChI=1S/C26H25Cl2N3O4S.BrH/c1-14-20(23(32)34-3)21(15-8-6-5-7-9-15)22(24(33)35-4)26(2,30-14)31-25-29-19(13-36-25)16-10-11-17(27)18(28)12-16;/h5-13,21-22,30H,1-4H3,(H,29,31);1H
InChIKeyYOHGCAHIBLXRFQ-UHFFFAOYSA-N
MW627.39 g/mol
LogP6.45
Rot. Bonds6

About 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

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 (PubChem CID 88647668) has the molecular formula C26H26BrCl2N3O4S and a molecular weight of 627.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedimethyl 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
PubChem CID88647668
Molecular FormulaC26H26BrCl2N3O4S
Molecular Weight627.39 g/mol
Exact Mass625.02
IUPAC Namedimethyl 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
SMILESBr.COC(=O)C1=C(C)NC(C)(Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)C(C(=O)OC)C1c1ccccc1
InChIInChI=1S/C26H25Cl2N3O4S.BrH/c1-14-20(23(32)34-3)21(15-8-6-5-7-9-15)22(24(33)35-4)26(2,30-14)31-25-29-19(13-36-25)16-10-11-17(27)18(28)12-16;/h5-13,21-22,30H,1-4H3,(H,29,31);1H
InChIKeyYOHGCAHIBLXRFQ-UHFFFAOYSA-N
XLogP6.45
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.39
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 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-[[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
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 4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2,6-dimethyl-2-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate
CID 21296489
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
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
methyl 2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoate
CID 174727553
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 2,6-dimethyl-2-(4-methyl-5-phenyl-1,3-thiazol-2-yl)-4-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate
CID 70414937
diethyl 4-[3-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 88647064
dimethyl 2-[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]-2,6-dimethyl-4-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate
CID 70415380
methyl 3-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]benzoate
CID 84565454

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Br.COC(=O)C1=C(C)NC(C)(Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)C(C(=O)OC)C1c1ccccc1.
What is the InChIKey of 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?
The InChIKey is YOHGCAHIBLXRFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl2N3O4S.BrH/c1-14-20(23(32)34-3)21(15-8-6-5-7-9-15)22(24(33)35-4)26(2,30-14)31-25-29-19(13-36-25)16-10-11-17(27)18(28)12-16;/h5-13,21-22,30H,1-4H3,(H,29,31);1H.
What are the key properties of 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?
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 has a molecular weight of 627.39 g/mol, XLogP of 6.45, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 88647668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).