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

C29H31N3O6S2 — CID 54346578

IUPACdiethyl 2,6-dimethyl-4-[2-[[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]amino]phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)N=C(C)C(C(=O)OCC)C1c1ccccc1Nc1nc(-c2ccc(S(C)(=O)=O)cc2)cs1
InChIInChI=1S/C29H31N3O6S2/c1-6-37-27(33)24-17(3)30-18(4)25(28(34)38-7-2)26(24)21-10-8-9-11-22(21)31-29-32-23(16-39-29)19-12-14-20(15-13-19)40(5,35)36/h8-16,24,26H,6-7H2,1-5H3,(H,31,32)
InChIKeyUCSDVOUNDAYVCV-UHFFFAOYSA-N
MW581.72 g/mol
LogP5.53
Rot. Bonds9

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

diethyl 2,6-dimethyl-4-[2-[[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]amino]phenyl]-3,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 54346578) has the molecular formula C29H31N3O6S2 and a molecular weight of 581.72 g/mol. Its IUPAC name is diethyl 2,6-dimethyl-4-[2-[[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]amino]phenyl]-3,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 2,6-dimethyl-4-[2-[[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]amino]phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
PubChem CID54346578
Molecular FormulaC29H31N3O6S2
Molecular Weight581.72 g/mol
Exact Mass581.17
IUPAC Namediethyl 2,6-dimethyl-4-[2-[[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]amino]phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)N=C(C)C(C(=O)OCC)C1c1ccccc1Nc1nc(-c2ccc(S(C)(=O)=O)cc2)cs1
InChIInChI=1S/C29H31N3O6S2/c1-6-37-27(33)24-17(3)30-18(4)25(28(34)38-7-2)26(24)21-10-8-9-11-22(21)31-29-32-23(16-39-29)19-12-14-20(15-13-19)40(5,35)36/h8-16,24,26H,6-7H2,1-5H3,(H,31,32)
InChIKeyUCSDVOUNDAYVCV-UHFFFAOYSA-N
XLogP5.53
TPSA124.02 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.72
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

diethyl 4-[2-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]amino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54385782
diethyl 4-[2-[[4-(3-acetamido-4-methoxyphenyl)-1,3-thiazol-2-yl]amino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54073592
diethyl 2,6-dimethyl-4-[2-(4-pyridin-4-yl-1,3-thiazol-2-yl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 54068366
diethyl 2-(hydroxymethyl)-6-methyl-4-[2-[(4-phenyl-1,3-thiazol-2-yl)amino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 88647098
diethyl 2,6-dimethyl-4-[3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 54257523
diethyl 4-[2-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 88647499
diethyl 6-(acetyloxymethyl)-4-[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]phenyl]-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54411539
diethyl 4-[3-[4-(3-acetamido-4-methoxyphenyl)-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54320234
dimethyl 2,6-dimethyl-4-[2-[[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]amino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 88646557
diethyl 2,6-dimethyl-4-[3-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 54540546
N-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]cyclobutanecarboxamide
CID 9246518
N-(4-methoxyphenyl)-4-(4-methylsulfonylphenyl)-1,3-thiazol-2-amine
CID 17398323

Frequently Asked Questions

What is the IUPAC name of diethyl 2,6-dimethyl-4-[2-[[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]amino]phenyl]-3,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 2,6-dimethyl-4-[2-[[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]amino]phenyl]-3,4-dihydropyridine-3,5-dicarboxylate (CID 54346578) is diethyl 2,6-dimethyl-4-[2-[[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]amino]phenyl]-3,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 2,6-dimethyl-4-[2-[[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]amino]phenyl]-3,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 2,6-dimethyl-4-[2-[[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]amino]phenyl]-3,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)N=C(C)C(C(=O)OCC)C1c1ccccc1Nc1nc(-c2ccc(S(C)(=O)=O)cc2)cs1.
What is the InChIKey of diethyl 2,6-dimethyl-4-[2-[[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]amino]phenyl]-3,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is UCSDVOUNDAYVCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O6S2/c1-6-37-27(33)24-17(3)30-18(4)25(28(34)38-7-2)26(24)21-10-8-9-11-22(21)31-29-32-23(16-39-29)19-12-14-20(15-13-19)40(5,35)36/h8-16,24,26H,6-7H2,1-5H3,(H,31,32).
What are the key properties of diethyl 2,6-dimethyl-4-[2-[[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]amino]phenyl]-3,4-dihydropyridine-3,5-dicarboxylate?
diethyl 2,6-dimethyl-4-[2-[[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]amino]phenyl]-3,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 581.72 g/mol, XLogP of 5.53, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,6-dimethyl-4-[2-[[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]amino]phenyl]-3,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 54346578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).