ethyl 2-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carbonyl]oxymethyl]-1,3-thiazole-4-carboxylate

C26H31N3O4S — CID 69443684

IUPACethyl 2-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carbonyl]oxymethyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(COC(=O)c2c(C)nc(CC(C)C)c(CN)c2-c2ccc(C)cc2)n1
InChIInChI=1S/C26H31N3O4S/c1-6-32-25(30)21-14-34-22(29-21)13-33-26(31)23-17(5)28-20(11-15(2)3)19(12-27)24(23)18-9-7-16(4)8-10-18/h7-10,14-15H,6,11-13,27H2,1-5H3
InChIKeyJIEKKQHMUWAKFT-UHFFFAOYSA-N
MW481.62 g/mol
LogP5.01
Rot. Bonds9

About ethyl 2-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carbonyl]oxymethyl]-1,3-thiazole-4-carboxylate

ethyl 2-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carbonyl]oxymethyl]-1,3-thiazole-4-carboxylate (PubChem CID 69443684) has the molecular formula C26H31N3O4S and a molecular weight of 481.62 g/mol. Its IUPAC name is ethyl 2-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carbonyl]oxymethyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carbonyl]oxymethyl]-1,3-thiazole-4-carboxylate
PubChem CID69443684
Molecular FormulaC26H31N3O4S
Molecular Weight481.62 g/mol
Exact Mass481.20
IUPAC Nameethyl 2-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carbonyl]oxymethyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(COC(=O)c2c(C)nc(CC(C)C)c(CN)c2-c2ccc(C)cc2)n1
InChIInChI=1S/C26H31N3O4S/c1-6-32-25(30)21-14-34-22(29-21)13-33-26(31)23-17(5)28-20(11-15(2)3)19(12-27)24(23)18-9-7-16(4)8-10-18/h7-10,14-15H,6,11-13,27H2,1-5H3
InChIKeyJIEKKQHMUWAKFT-UHFFFAOYSA-N
XLogP5.01
TPSA104.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.62
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carbonyl]oxymethyl]-1,3-thiazole-4-carboxylate with MolForge

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Related Compounds

5-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carbonyl]oxymethyl]pyrazine-2-carboxylic acid;dihydrochloride
CID 69445343
[5-(aminomethyl)-4-(4-ethylphenyl)-2-methyl-6-(2-methylpropyl)pyridine-3-carbonyl] 5-(aminomethyl)-4-(4-ethylphenyl)-2-methyl-6-(2-methylpropyl)pyridine-3-carboxylate
CID 87886413
2-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carbonyl]oxymethyl]furan-3-carboxylic acid;dihydrochloride
CID 69447127
4-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carbonyl]oxymethyl]-2-methoxybenzoic acid
CID 69447188
4-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carbonyl]oxymethyl]-3-methoxybenzoic acid
CID 69443266
(5-carbonochloridoylcyclohexa-1,3-dien-1-yl)methyl 5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carboxylate
CID 142756016
[4-(2-oxo-2-phenacyloxyethyl)phenyl]methyl 5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carboxylate
CID 69445549
5-(aminomethyl)-4-(4-methoxyphenyl)-2-methyl-6-(2-methylpropyl)pyridine-3-carboxylic acid
CID 69447085
2-(3-oxo-2-benzofuran-1-ylidene)ethyl 5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carboxylate;dihydrochloride
CID 69448527
5-(aminomethyl)-4-(4-methylphenyl)-6-(2-methylpropyl)-2-propylpyridine-3-carboxylic acid
CID 69442860
3-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]-1,1-dimethylurea
CID 69446296
(4-methoxycarbonylphenyl)methyl 5-(aminomethyl)-6-(2,2-dimethylpropyl)-2-methyl-4-(4-methylphenyl)pyridine-3-carboxylate
CID 69443389

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carbonyl]oxymethyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carbonyl]oxymethyl]-1,3-thiazole-4-carboxylate (CID 69443684) is ethyl 2-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carbonyl]oxymethyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carbonyl]oxymethyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carbonyl]oxymethyl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(COC(=O)c2c(C)nc(CC(C)C)c(CN)c2-c2ccc(C)cc2)n1.
What is the InChIKey of ethyl 2-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carbonyl]oxymethyl]-1,3-thiazole-4-carboxylate?
The InChIKey is JIEKKQHMUWAKFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O4S/c1-6-32-25(30)21-14-34-22(29-21)13-33-26(31)23-17(5)28-20(11-15(2)3)19(12-27)24(23)18-9-7-16(4)8-10-18/h7-10,14-15H,6,11-13,27H2,1-5H3.
What are the key properties of ethyl 2-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carbonyl]oxymethyl]-1,3-thiazole-4-carboxylate?
ethyl 2-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carbonyl]oxymethyl]-1,3-thiazole-4-carboxylate has a molecular weight of 481.62 g/mol, XLogP of 5.01, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carbonyl]oxymethyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 69443684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).