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

C27H26ClN3O4S — CID 21296596

IUPACdimethyl 4-[3-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(Nc2nc(-c3ccc(Cl)cc3)c(C)s2)c1
InChIInChI=1S/C27H26ClN3O4S/c1-14-21(25(32)34-4)23(22(15(2)29-14)26(33)35-5)18-7-6-8-20(13-18)30-27-31-24(16(3)36-27)17-9-11-19(28)12-10-17/h6-13,23,29H,1-5H3,(H,30,31)
InChIKeyUCXYPIKPAZUWSF-UHFFFAOYSA-N
MW524.04 g/mol
LogP6.10
Rot. Bonds6

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

dimethyl 4-[3-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 21296596) has the molecular formula C27H26ClN3O4S and a molecular weight of 524.04 g/mol. Its IUPAC name is dimethyl 4-[3-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-[3-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID21296596
Molecular FormulaC27H26ClN3O4S
Molecular Weight524.04 g/mol
Exact Mass523.13
IUPAC Namedimethyl 4-[3-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(Nc2nc(-c3ccc(Cl)cc3)c(C)s2)c1
InChIInChI=1S/C27H26ClN3O4S/c1-14-21(25(32)34-4)23(22(15(2)29-14)26(33)35-5)18-7-6-8-20(13-18)30-27-31-24(16(3)36-27)17-9-11-19(28)12-10-17/h6-13,23,29H,1-5H3,(H,30,31)
InChIKeyUCXYPIKPAZUWSF-UHFFFAOYSA-N
XLogP6.10
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.04
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

dimethyl 4-[3-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 88646517
dimethyl 4-[3-[[4-(4-carbamoylphenyl)-1,3-thiazol-2-yl]amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 88646571
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
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
diethyl 2,6-dimethyl-4-[3-[[4-(3-methylphenyl)-1,3-thiazol-2-yl]amino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 88647595
methyl 4-[[4-(3,4-dichlorophenyl)-5-methyl-1,3-thiazol-2-yl]amino]benzoate
CID 126050772
dimethyl 4-(3-aminophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 11645365
dimethyl 4-[3-[4-(4-carbamoylphenyl)-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 21296633
[3-[3,5-bis(methoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]phenyl]boronic acid
CID 56839786
methyl 4-(3-chlorophenyl)-2-(4-chlorophenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate
CID 13276669
2-[2-(3-chloroanilino)-4-(4-chlorophenyl)-1,3-thiazol-5-yl]acetic acid
CID 100950880
diethyl 4-[3-[[4-(2-fluorophenyl)-1,3-thiazol-2-yl]amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 88646496

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-[3-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 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) is dimethyl 4-[3-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 4-[3-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 4-[3-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(Nc2nc(-c3ccc(Cl)cc3)c(C)s2)c1.
What is the InChIKey of dimethyl 4-[3-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is UCXYPIKPAZUWSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN3O4S/c1-14-21(25(32)34-4)23(22(15(2)29-14)26(33)35-5)18-7-6-8-20(13-18)30-27-31-24(16(3)36-27)17-9-11-19(28)12-10-17/h6-13,23,29H,1-5H3,(H,30,31).
What are the key properties of dimethyl 4-[3-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
dimethyl 4-[3-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 524.04 g/mol, XLogP of 6.10, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-[3-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 21296596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).