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

C29H31N3O5S — CID 88647499

IUPACdiethyl 4-[2-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccccc1Nc1nc(-c2cccc(OC)c2)cs1
InChIInChI=1S/C29H31N3O5S/c1-6-36-27(33)24-17(3)30-18(4)25(28(34)37-7-2)26(24)21-13-8-9-14-22(21)31-29-32-23(16-38-29)19-11-10-12-20(15-19)35-5/h8-16,26,30H,6-7H2,1-5H3,(H,31,32)
InChIKeyDYYRIHARGCIGNU-UHFFFAOYSA-N
MW533.65 g/mol
LogP5.92
Rot. Bonds9

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

diethyl 4-[2-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 88647499) has the molecular formula C29H31N3O5S and a molecular weight of 533.65 g/mol. Its IUPAC name is diethyl 4-[2-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-[2-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID88647499
Molecular FormulaC29H31N3O5S
Molecular Weight533.65 g/mol
Exact Mass533.20
IUPAC Namediethyl 4-[2-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccccc1Nc1nc(-c2cccc(OC)c2)cs1
InChIInChI=1S/C29H31N3O5S/c1-6-36-27(33)24-17(3)30-18(4)25(28(34)37-7-2)26(24)21-13-8-9-14-22(21)31-29-32-23(16-38-29)19-11-10-12-20(15-19)35-5/h8-16,26,30H,6-7H2,1-5H3,(H,31,32)
InChIKeyDYYRIHARGCIGNU-UHFFFAOYSA-N
XLogP5.92
TPSA98.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.65
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of diethyl 4-[2-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 4-[2-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 88647499) is diethyl 4-[2-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 4-[2-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 4-[2-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccccc1Nc1nc(-c2cccc(OC)c2)cs1.
What is the InChIKey of diethyl 4-[2-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is DYYRIHARGCIGNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O5S/c1-6-36-27(33)24-17(3)30-18(4)25(28(34)37-7-2)26(24)21-13-8-9-14-22(21)31-29-32-23(16-38-29)19-11-10-12-20(15-19)35-5/h8-16,26,30H,6-7H2,1-5H3,(H,31,32).
What are the key properties of diethyl 4-[2-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
diethyl 4-[2-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 533.65 g/mol, XLogP of 5.92, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-[2-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 88647499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).