2-[[benzyl(propan-2-yl)amino]methyl]-4-ethyl-1,3-thiazole-5-carboxylic acid

C17H22N2O2S — CID 94970822

IUPAC2-[[benzyl(propan-2-yl)amino]methyl]-4-ethyl-1,3-thiazole-5-carboxylic acid
SMILESCCc1nc(CN(Cc2ccccc2)C(C)C)sc1C(=O)O
InChIInChI=1S/C17H22N2O2S/c1-4-14-16(17(20)21)22-15(18-14)11-19(12(2)3)10-13-8-6-5-7-9-13/h5-9,12H,4,10-11H2,1-3H3,(H,20,21)
InChIKeyBUKNWQWKLIQXOA-UHFFFAOYSA-N
MW318.44 g/mol
LogP3.81
Rot. Bonds7

About 2-[[benzyl(propan-2-yl)amino]methyl]-4-ethyl-1,3-thiazole-5-carboxylic acid

2-[[benzyl(propan-2-yl)amino]methyl]-4-ethyl-1,3-thiazole-5-carboxylic acid (PubChem CID 94970822) has the molecular formula C17H22N2O2S and a molecular weight of 318.44 g/mol. Its IUPAC name is 2-[[benzyl(propan-2-yl)amino]methyl]-4-ethyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[benzyl(propan-2-yl)amino]methyl]-4-ethyl-1,3-thiazole-5-carboxylic acid
PubChem CID94970822
Molecular FormulaC17H22N2O2S
Molecular Weight318.44 g/mol
Exact Mass318.14
IUPAC Name2-[[benzyl(propan-2-yl)amino]methyl]-4-ethyl-1,3-thiazole-5-carboxylic acid
SMILESCCc1nc(CN(Cc2ccccc2)C(C)C)sc1C(=O)O
InChIInChI=1S/C17H22N2O2S/c1-4-14-16(17(20)21)22-15(18-14)11-19(12(2)3)10-13-8-6-5-7-9-13/h5-9,12H,4,10-11H2,1-3H3,(H,20,21)
InChIKeyBUKNWQWKLIQXOA-UHFFFAOYSA-N
XLogP3.81
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-ethyl-2-[(N-ethylanilino)methyl]-1,3-thiazole-5-carboxylic acid
CID 82227258
4-ethyl-2-(naphthalen-2-ylmethyl)-1,3-thiazole-5-carboxylic acid
CID 83969610
2-[2-[[benzyl(propan-2-yl)amino]methyl]-1,3-thiazol-4-yl]acetic acid
CID 39159513
2-[(N-benzylanilino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 39160889
2-[(2-chlorophenyl)sulfanylmethyl]-4-ethyl-1,3-thiazole-5-carboxylic acid
CID 104838467
2-[[butyl(ethyl)amino]methyl]-4-ethyl-1,3-thiazole-5-carboxylic acid
CID 82227238
N-benzyl-N-[[5-(ethylaminomethyl)thiophen-2-yl]methyl]propan-2-amine
CID 107555559
4-ethyl-2-[(3-fluorophenyl)sulfanylmethyl]-1,3-thiazole-5-carboxylic acid
CID 104838402
4-ethyl-2-[(3-ethyl-4-methoxyphenyl)methyl]-1,3-thiazole-5-carboxylic acid
CID 82154201
4-ethyl-2-[3-(2-ethylphenoxy)propyl]-1,3-thiazole-5-carboxylic acid
CID 94760604
5-[[benzyl(propan-2-yl)amino]methyl]-N-propyl-1,3,4-thiadiazol-2-amine
CID 80611385
4-ethyl-2-(ethylsulfanylmethyl)-1,3-thiazole-5-carboxylic acid
CID 104838393

Frequently Asked Questions

What is the IUPAC name of 2-[[benzyl(propan-2-yl)amino]methyl]-4-ethyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[[benzyl(propan-2-yl)amino]methyl]-4-ethyl-1,3-thiazole-5-carboxylic acid (CID 94970822) is 2-[[benzyl(propan-2-yl)amino]methyl]-4-ethyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[[benzyl(propan-2-yl)amino]methyl]-4-ethyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[[benzyl(propan-2-yl)amino]methyl]-4-ethyl-1,3-thiazole-5-carboxylic acid is CCc1nc(CN(Cc2ccccc2)C(C)C)sc1C(=O)O.
What is the InChIKey of 2-[[benzyl(propan-2-yl)amino]methyl]-4-ethyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is BUKNWQWKLIQXOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2S/c1-4-14-16(17(20)21)22-15(18-14)11-19(12(2)3)10-13-8-6-5-7-9-13/h5-9,12H,4,10-11H2,1-3H3,(H,20,21).
What are the key properties of 2-[[benzyl(propan-2-yl)amino]methyl]-4-ethyl-1,3-thiazole-5-carboxylic acid?
2-[[benzyl(propan-2-yl)amino]methyl]-4-ethyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 318.44 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[benzyl(propan-2-yl)amino]methyl]-4-ethyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 94970822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).