propyl 4-[[2-(aminomethyl)-4-methyl-1,3-thiazol-5-yl]methyl]benzoate

C16H20N2O2S — CID 83970145

IUPACpropyl 4-[[2-(aminomethyl)-4-methyl-1,3-thiazol-5-yl]methyl]benzoate
SMILESCCCOC(=O)c1ccc(Cc2sc(CN)nc2C)cc1
InChIInChI=1S/C16H20N2O2S/c1-3-8-20-16(19)13-6-4-12(5-7-13)9-14-11(2)18-15(10-17)21-14/h4-7H,3,8-10,17H2,1-2H3
InChIKeyDMOQXKCCTXZGAB-UHFFFAOYSA-N
MW304.42 g/mol
LogP3.07
Rot. Bonds6

About propyl 4-[[2-(aminomethyl)-4-methyl-1,3-thiazol-5-yl]methyl]benzoate

propyl 4-[[2-(aminomethyl)-4-methyl-1,3-thiazol-5-yl]methyl]benzoate (PubChem CID 83970145) has the molecular formula C16H20N2O2S and a molecular weight of 304.42 g/mol. Its IUPAC name is propyl 4-[[2-(aminomethyl)-4-methyl-1,3-thiazol-5-yl]methyl]benzoate.

Molecular Properties

Compound Namepropyl 4-[[2-(aminomethyl)-4-methyl-1,3-thiazol-5-yl]methyl]benzoate
PubChem CID83970145
Molecular FormulaC16H20N2O2S
Molecular Weight304.42 g/mol
Exact Mass304.12
IUPAC Namepropyl 4-[[2-(aminomethyl)-4-methyl-1,3-thiazol-5-yl]methyl]benzoate
SMILESCCCOC(=O)c1ccc(Cc2sc(CN)nc2C)cc1
InChIInChI=1S/C16H20N2O2S/c1-3-8-20-16(19)13-6-4-12(5-7-13)9-14-11(2)18-15(10-17)21-14/h4-7H,3,8-10,17H2,1-2H3
InChIKeyDMOQXKCCTXZGAB-UHFFFAOYSA-N
XLogP3.07
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze propyl 4-[[2-(aminomethyl)-4-methyl-1,3-thiazol-5-yl]methyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

propan-2-yl 3-[[2-(aminomethyl)-4-methyl-1,3-thiazol-5-yl]methyl]benzoate
CID 83970180
2-[5-[(4-carbamoylphenyl)methyl]-4-methyl-1,3-thiazol-2-yl]acetic acid
CID 83970097
propyl 4-[(2-amino-1,3-thiazol-5-yl)methyl]benzoate
CID 16778527
[4-methyl-5-[(4-pyrrolidin-1-ylphenyl)methyl]-1,3-thiazol-2-yl]methanamine
CID 83970171
4-[(2-amino-4-methyl-1,3-thiazol-5-yl)methyl]benzamide
CID 83969989
4-O-(2-methoxyethyl) 1-O-propyl benzene-1,4-dicarboxylate
CID 91730612
propyl 4-hydroxybenzoate
CID 66683808
dimethyl-[(4-propoxycarbonylphenyl)methyl]sulfanium
CID 139727410
2-(aminomethoxy)ethyl 4-propylbenzoate
CID 144917762
bis(propyl 4-hydroxybenzoate);zinc
CID 131880799
[2-(aminomethyl)-4-methyl-1,3-thiazol-5-yl]methanol
CID 83679321
potassium 4-propoxycarbonylphenolate
CID 23662516

Frequently Asked Questions

What is the IUPAC name of propyl 4-[[2-(aminomethyl)-4-methyl-1,3-thiazol-5-yl]methyl]benzoate?
The IUPAC name of propyl 4-[[2-(aminomethyl)-4-methyl-1,3-thiazol-5-yl]methyl]benzoate (CID 83970145) is propyl 4-[[2-(aminomethyl)-4-methyl-1,3-thiazol-5-yl]methyl]benzoate.
What is the SMILES notation for propyl 4-[[2-(aminomethyl)-4-methyl-1,3-thiazol-5-yl]methyl]benzoate?
The canonical SMILES for propyl 4-[[2-(aminomethyl)-4-methyl-1,3-thiazol-5-yl]methyl]benzoate is CCCOC(=O)c1ccc(Cc2sc(CN)nc2C)cc1.
What is the InChIKey of propyl 4-[[2-(aminomethyl)-4-methyl-1,3-thiazol-5-yl]methyl]benzoate?
The InChIKey is DMOQXKCCTXZGAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-3-8-20-16(19)13-6-4-12(5-7-13)9-14-11(2)18-15(10-17)21-14/h4-7H,3,8-10,17H2,1-2H3.
What are the key properties of propyl 4-[[2-(aminomethyl)-4-methyl-1,3-thiazol-5-yl]methyl]benzoate?
propyl 4-[[2-(aminomethyl)-4-methyl-1,3-thiazol-5-yl]methyl]benzoate has a molecular weight of 304.42 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[[2-(aminomethyl)-4-methyl-1,3-thiazol-5-yl]methyl]benzoate is sourced from PubChem (CID 83970145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).