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

C22H25N3O4S — CID 88646517

IUPACdimethyl 4-[3-[(4,5-dimethyl-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(C)c(C)s2)c1
InChIInChI=1S/C22H25N3O4S/c1-11-14(4)30-22(24-11)25-16-9-7-8-15(10-16)19-17(20(26)28-5)12(2)23-13(3)18(19)21(27)29-6/h7-10,19,23H,1-6H3,(H,24,25)
InChIKeyLLMJAYCCFVBVIQ-UHFFFAOYSA-N
MW427.53 g/mol
LogP4.08
Rot. Bonds5

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

dimethyl 4-[3-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 88646517) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is dimethyl 4-[3-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-[3-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID88646517
Molecular FormulaC22H25N3O4S
Molecular Weight427.53 g/mol
Exact Mass427.16
IUPAC Namedimethyl 4-[3-[(4,5-dimethyl-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(C)c(C)s2)c1
InChIInChI=1S/C22H25N3O4S/c1-11-14(4)30-22(24-11)25-16-9-7-8-15(10-16)19-17(20(26)28-5)12(2)23-13(3)18(19)21(27)29-6/h7-10,19,23H,1-6H3,(H,24,25)
InChIKeyLLMJAYCCFVBVIQ-UHFFFAOYSA-N
XLogP4.08
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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 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
dimethyl 4-(3-aminophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 11645365
[3-[3,5-bis(methoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]phenyl]boronic acid
CID 56839786
dimethyl 2,6-dimethyl-4-(3-trimethylsilylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 15040763
dimethyl 4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 12043858
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-[carbamoyl(sulfanyl)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 88647621
dimethyl 4-[3-[4-(4-carbamoylphenyl)-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 21296633
methyl 2-(3-methoxyanilino)-4-methyl-1,3-thiazole-5-carboxylate
CID 78916420
5-O-ethyl 3-O-methyl (4S)-4-(3-aminophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 86306634

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-[3-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 4-[3-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 88646517) is dimethyl 4-[3-[(4,5-dimethyl-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-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 4-[3-[(4,5-dimethyl-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(C)c(C)s2)c1.
What is the InChIKey of dimethyl 4-[3-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is LLMJAYCCFVBVIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S/c1-11-14(4)30-22(24-11)25-16-9-7-8-15(10-16)19-17(20(26)28-5)12(2)23-13(3)18(19)21(27)29-6/h7-10,19,23H,1-6H3,(H,24,25).
What are the key properties of dimethyl 4-[3-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
dimethyl 4-[3-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 427.53 g/mol, XLogP of 4.08, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-[3-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 88646517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).