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

C29H31N3O7S — CID 88647385

IUPACdimethyl 2,6-dimethyl-4-[3-[[4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-yl]amino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(Nc2nc(-c3cc(OC)c(OC)c(OC)c3)cs2)c1
InChIInChI=1S/C29H31N3O7S/c1-15-23(27(33)38-6)25(24(16(2)30-15)28(34)39-7)17-9-8-10-19(11-17)31-29-32-20(14-40-29)18-12-21(35-3)26(37-5)22(13-18)36-4/h8-14,25,30H,1-7H3,(H,31,32)
InChIKeyVFPCXGZGHBSLHV-UHFFFAOYSA-N
MW565.65 g/mol
LogP5.16
Rot. Bonds9

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

dimethyl 2,6-dimethyl-4-[3-[[4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-yl]amino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 88647385) has the molecular formula C29H31N3O7S and a molecular weight of 565.65 g/mol. Its IUPAC name is dimethyl 2,6-dimethyl-4-[3-[[4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-yl]amino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2,6-dimethyl-4-[3-[[4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-yl]amino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID88647385
Molecular FormulaC29H31N3O7S
Molecular Weight565.65 g/mol
Exact Mass565.19
IUPAC Namedimethyl 2,6-dimethyl-4-[3-[[4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-yl]amino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(Nc2nc(-c3cc(OC)c(OC)c(OC)c3)cs2)c1
InChIInChI=1S/C29H31N3O7S/c1-15-23(27(33)38-6)25(24(16(2)30-15)28(34)39-7)17-9-8-10-19(11-17)31-29-32-20(14-40-29)18-12-21(35-3)26(37-5)22(13-18)36-4/h8-14,25,30H,1-7H3,(H,31,32)
InChIKeyVFPCXGZGHBSLHV-UHFFFAOYSA-N
XLogP5.16
TPSA117.24 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500565.65
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

dimethyl 4-[3-[[4-(4-carbamoylphenyl)-1,3-thiazol-2-yl]amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 88646571
diethyl 4-[3-[[4-(3-acetamido-4-methoxyphenyl)-1,3-thiazol-2-yl]amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 21296505
diethyl 2,6-dimethyl-4-[3-[[4-(3-methylphenyl)-1,3-thiazol-2-yl]amino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 88647595
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 4-[3-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 88646517
diethyl 4-[3-[[4-(2-fluorophenyl)-1,3-thiazol-2-yl]amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 88646496
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-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 21296596
dimethyl 2,6-dimethyl-4-[3-[4-(3-sulfamoylphenyl)-1,3-thiazol-2-yl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 70414484
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-[3-[4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 54027591
dimethyl 4-[3-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70414249

Frequently Asked Questions

What is the IUPAC name of dimethyl 2,6-dimethyl-4-[3-[[4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-yl]amino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 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) is dimethyl 2,6-dimethyl-4-[3-[[4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-yl]amino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 2,6-dimethyl-4-[3-[[4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-yl]amino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 2,6-dimethyl-4-[3-[[4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-yl]amino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(Nc2nc(-c3cc(OC)c(OC)c(OC)c3)cs2)c1.
What is the InChIKey of dimethyl 2,6-dimethyl-4-[3-[[4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-yl]amino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is VFPCXGZGHBSLHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O7S/c1-15-23(27(33)38-6)25(24(16(2)30-15)28(34)39-7)17-9-8-10-19(11-17)31-29-32-20(14-40-29)18-12-21(35-3)26(37-5)22(13-18)36-4/h8-14,25,30H,1-7H3,(H,31,32).
What are the key properties of dimethyl 2,6-dimethyl-4-[3-[[4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-yl]amino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate?
dimethyl 2,6-dimethyl-4-[3-[[4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-yl]amino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 565.65 g/mol, XLogP of 5.16, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,6-dimethyl-4-[3-[[4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-yl]amino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 88647385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).