dimethyl 2,6-dimethyl-4-[3-[4-(3-sulfamoylphenyl)-1,3-thiazol-2-yl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate

C26H25N3O6S2 — CID 70414484

IUPACdimethyl 2,6-dimethyl-4-[3-[4-(3-sulfamoylphenyl)-1,3-thiazol-2-yl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(-c2nc(-c3cccc(S(N)(=O)=O)c3)cs2)c1
InChIInChI=1S/C26H25N3O6S2/c1-14-21(25(30)34-3)23(22(15(2)28-14)26(31)35-4)17-8-5-9-18(11-17)24-29-20(13-36-24)16-7-6-10-19(12-16)37(27,32)33/h5-13,23,28H,1-4H3,(H2,27,32,33)
InChIKeyATSOSQPXYXTYOC-UHFFFAOYSA-N
MW539.64 g/mol
LogP3.71
Rot. Bonds6

About dimethyl 2,6-dimethyl-4-[3-[4-(3-sulfamoylphenyl)-1,3-thiazol-2-yl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate

dimethyl 2,6-dimethyl-4-[3-[4-(3-sulfamoylphenyl)-1,3-thiazol-2-yl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 70414484) has the molecular formula C26H25N3O6S2 and a molecular weight of 539.64 g/mol. Its IUPAC name is dimethyl 2,6-dimethyl-4-[3-[4-(3-sulfamoylphenyl)-1,3-thiazol-2-yl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2,6-dimethyl-4-[3-[4-(3-sulfamoylphenyl)-1,3-thiazol-2-yl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID70414484
Molecular FormulaC26H25N3O6S2
Molecular Weight539.64 g/mol
Exact Mass539.12
IUPAC Namedimethyl 2,6-dimethyl-4-[3-[4-(3-sulfamoylphenyl)-1,3-thiazol-2-yl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(-c2nc(-c3cccc(S(N)(=O)=O)c3)cs2)c1
InChIInChI=1S/C26H25N3O6S2/c1-14-21(25(30)34-3)23(22(15(2)28-14)26(31)35-4)17-8-5-9-18(11-17)24-29-20(13-36-24)16-7-6-10-19(12-16)37(27,32)33/h5-13,23,28H,1-4H3,(H2,27,32,33)
InChIKeyATSOSQPXYXTYOC-UHFFFAOYSA-N
XLogP3.71
TPSA137.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.64
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

dimethyl 4-[3-[4-(4-carbamoylphenyl)-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 21296633
dimethyl 4-[3-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70414249
diethyl 4-[3-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70415718
dimethyl 2,6-dimethyl-4-(2-phenyl-1,3-thiazol-4-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 12942918
dimethyl 4-[2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70415150
dimethyl 2,6-dimethyl-4-[3-[[4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-yl]amino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 88647385
dimethyl 4-[3-[[4-(4-carbamoylphenyl)-1,3-thiazol-2-yl]amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 88646571
[3-[3,5-bis(methoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]phenyl]boronic acid
CID 56839786
dimethyl 2,6-dimethyl-4-[3-[4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 54027591
dimethyl 4-[2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 21296731
diethyl 2,6-dimethyl-4-[3-[[4-(3-methylphenyl)-1,3-thiazol-2-yl]amino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 88647595
dimethyl 4-(3-aminophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 11645365

Frequently Asked Questions

What is the IUPAC name of dimethyl 2,6-dimethyl-4-[3-[4-(3-sulfamoylphenyl)-1,3-thiazol-2-yl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 2,6-dimethyl-4-[3-[4-(3-sulfamoylphenyl)-1,3-thiazol-2-yl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate (CID 70414484) is dimethyl 2,6-dimethyl-4-[3-[4-(3-sulfamoylphenyl)-1,3-thiazol-2-yl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 2,6-dimethyl-4-[3-[4-(3-sulfamoylphenyl)-1,3-thiazol-2-yl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 2,6-dimethyl-4-[3-[4-(3-sulfamoylphenyl)-1,3-thiazol-2-yl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(-c2nc(-c3cccc(S(N)(=O)=O)c3)cs2)c1.
What is the InChIKey of dimethyl 2,6-dimethyl-4-[3-[4-(3-sulfamoylphenyl)-1,3-thiazol-2-yl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is ATSOSQPXYXTYOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O6S2/c1-14-21(25(30)34-3)23(22(15(2)28-14)26(31)35-4)17-8-5-9-18(11-17)24-29-20(13-36-24)16-7-6-10-19(12-16)37(27,32)33/h5-13,23,28H,1-4H3,(H2,27,32,33).
What are the key properties of dimethyl 2,6-dimethyl-4-[3-[4-(3-sulfamoylphenyl)-1,3-thiazol-2-yl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate?
dimethyl 2,6-dimethyl-4-[3-[4-(3-sulfamoylphenyl)-1,3-thiazol-2-yl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 539.64 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,6-dimethyl-4-[3-[4-(3-sulfamoylphenyl)-1,3-thiazol-2-yl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 70414484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).