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

C16H20N2O2S — CID 83970180

IUPACpropan-2-yl 3-[[2-(aminomethyl)-4-methyl-1,3-thiazol-5-yl]methyl]benzoate
SMILESCc1nc(CN)sc1Cc1cccc(C(=O)OC(C)C)c1
InChIInChI=1S/C16H20N2O2S/c1-10(2)20-16(19)13-6-4-5-12(7-13)8-14-11(3)18-15(9-17)21-14/h4-7,10H,8-9,17H2,1-3H3
InChIKeyAJUGQPIIUTWKNR-UHFFFAOYSA-N
MW304.42 g/mol
LogP3.07
Rot. Bonds5

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

propan-2-yl 3-[[2-(aminomethyl)-4-methyl-1,3-thiazol-5-yl]methyl]benzoate (PubChem CID 83970180) has the molecular formula C16H20N2O2S and a molecular weight of 304.42 g/mol. Its IUPAC name is propan-2-yl 3-[[2-(aminomethyl)-4-methyl-1,3-thiazol-5-yl]methyl]benzoate.

Molecular Properties

Compound Namepropan-2-yl 3-[[2-(aminomethyl)-4-methyl-1,3-thiazol-5-yl]methyl]benzoate
PubChem CID83970180
Molecular FormulaC16H20N2O2S
Molecular Weight304.42 g/mol
Exact Mass304.12
IUPAC Namepropan-2-yl 3-[[2-(aminomethyl)-4-methyl-1,3-thiazol-5-yl]methyl]benzoate
SMILESCc1nc(CN)sc1Cc1cccc(C(=O)OC(C)C)c1
InChIInChI=1S/C16H20N2O2S/c1-10(2)20-16(19)13-6-4-5-12(7-13)8-14-11(3)18-15(9-17)21-14/h4-7,10H,8-9,17H2,1-3H3
InChIKeyAJUGQPIIUTWKNR-UHFFFAOYSA-N
XLogP3.07
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
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

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Related Compounds

propyl 4-[[2-(aminomethyl)-4-methyl-1,3-thiazol-5-yl]methyl]benzoate
CID 83970145
ethane;propan-2-yl 3-(chloromethyl)benzoate
CID 145065930
[5-[(4-ethylphenyl)methyl]-4-methyl-1,3-thiazol-2-yl]methanamine
CID 82054609
propan-2-yl 3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]methyl]benzoate
CID 24878619
3-[[5-(2-carboxyethyl)-4-methyl-1,3-thiazol-2-yl]methyl]benzoic acid
CID 82155097
4-methylpentan-2-yl 3-(aminomethyl)benzoate
CID 61278416
butan-2-yl 3-(aminomethyl)benzoate
CID 60903488
propan-2-yl 3-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]benzoate
CID 84760299
propan-2-yl 3-[(4-aminophenyl)methylsulfanylmethyl]benzoate
CID 94804930
ethyl 3-(aminomethyl)benzoate
CID 15079215
N-[2-(5-benzyl-4-methyl-1,3-thiazol-2-yl)ethyl]-3-methylbutanamide
CID 110645528
propan-2-yl 3-[(2-phenylacetyl)amino]benzoate
CID 23905172

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[[2-(aminomethyl)-4-methyl-1,3-thiazol-5-yl]methyl]benzoate?
The IUPAC name of propan-2-yl 3-[[2-(aminomethyl)-4-methyl-1,3-thiazol-5-yl]methyl]benzoate (CID 83970180) is propan-2-yl 3-[[2-(aminomethyl)-4-methyl-1,3-thiazol-5-yl]methyl]benzoate.
What is the SMILES notation for propan-2-yl 3-[[2-(aminomethyl)-4-methyl-1,3-thiazol-5-yl]methyl]benzoate?
The canonical SMILES for propan-2-yl 3-[[2-(aminomethyl)-4-methyl-1,3-thiazol-5-yl]methyl]benzoate is Cc1nc(CN)sc1Cc1cccc(C(=O)OC(C)C)c1.
What is the InChIKey of propan-2-yl 3-[[2-(aminomethyl)-4-methyl-1,3-thiazol-5-yl]methyl]benzoate?
The InChIKey is AJUGQPIIUTWKNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-10(2)20-16(19)13-6-4-5-12(7-13)8-14-11(3)18-15(9-17)21-14/h4-7,10H,8-9,17H2,1-3H3.
What are the key properties of propan-2-yl 3-[[2-(aminomethyl)-4-methyl-1,3-thiazol-5-yl]methyl]benzoate?
propan-2-yl 3-[[2-(aminomethyl)-4-methyl-1,3-thiazol-5-yl]methyl]benzoate has a molecular weight of 304.42 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[[2-(aminomethyl)-4-methyl-1,3-thiazol-5-yl]methyl]benzoate is sourced from PubChem (CID 83970180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).