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

C27H26N4O5S — CID 88646571

IUPACdimethyl 4-[3-[[4-(4-carbamoylphenyl)-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(C(N)=O)cc3)cs2)c1
InChIInChI=1S/C27H26N4O5S/c1-14-21(25(33)35-3)23(22(15(2)29-14)26(34)36-4)18-6-5-7-19(12-18)30-27-31-20(13-37-27)16-8-10-17(11-9-16)24(28)32/h5-13,23,29H,1-4H3,(H2,28,32)(H,30,31)
InChIKeyPYBUSEYLSQELLU-UHFFFAOYSA-N
MW518.60 g/mol
LogP4.23
Rot. Bonds7

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

dimethyl 4-[3-[[4-(4-carbamoylphenyl)-1,3-thiazol-2-yl]amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 88646571) has the molecular formula C27H26N4O5S and a molecular weight of 518.60 g/mol. Its IUPAC name is dimethyl 4-[3-[[4-(4-carbamoylphenyl)-1,3-thiazol-2-yl]amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-[3-[[4-(4-carbamoylphenyl)-1,3-thiazol-2-yl]amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID88646571
Molecular FormulaC27H26N4O5S
Molecular Weight518.60 g/mol
Exact Mass518.16
IUPAC Namedimethyl 4-[3-[[4-(4-carbamoylphenyl)-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(C(N)=O)cc3)cs2)c1
InChIInChI=1S/C27H26N4O5S/c1-14-21(25(33)35-3)23(22(15(2)29-14)26(34)36-4)18-6-5-7-19(12-18)30-27-31-20(13-37-27)16-8-10-17(11-9-16)24(28)32/h5-13,23,29H,1-4H3,(H2,28,32)(H,30,31)
InChIKeyPYBUSEYLSQELLU-UHFFFAOYSA-N
XLogP4.23
TPSA132.64 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.60
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

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-[4-(4-carbamoylphenyl)-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 21296633
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
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 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-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-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70414249
methyl 3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]benzoate
CID 84565441
dimethyl 2,6-dimethyl-4-[2-[[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]amino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 88646557
methyl 3-[[4-[5-[2-(3-methoxycarbonylanilino)-1,3-thiazol-4-yl]-3-pyridinyl]-1,3-thiazol-2-yl]amino]benzoate
CID 139227752
methyl 3-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]benzoate
CID 84565454

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-[3-[[4-(4-carbamoylphenyl)-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-carbamoylphenyl)-1,3-thiazol-2-yl]amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 88646571) is dimethyl 4-[3-[[4-(4-carbamoylphenyl)-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-carbamoylphenyl)-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-carbamoylphenyl)-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(C(N)=O)cc3)cs2)c1.
What is the InChIKey of dimethyl 4-[3-[[4-(4-carbamoylphenyl)-1,3-thiazol-2-yl]amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is PYBUSEYLSQELLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O5S/c1-14-21(25(33)35-3)23(22(15(2)29-14)26(34)36-4)18-6-5-7-19(12-18)30-27-31-20(13-37-27)16-8-10-17(11-9-16)24(28)32/h5-13,23,29H,1-4H3,(H2,28,32)(H,30,31).
What are the key properties of dimethyl 4-[3-[[4-(4-carbamoylphenyl)-1,3-thiazol-2-yl]amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
dimethyl 4-[3-[[4-(4-carbamoylphenyl)-1,3-thiazol-2-yl]amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 518.60 g/mol, XLogP of 4.23, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-[3-[[4-(4-carbamoylphenyl)-1,3-thiazol-2-yl]amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 88646571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).