N-[[4-methyl-2-(phenoxymethyl)-1,3-thiazol-5-yl]methyl]butan-2-amine

C16H22N2OS — CID 82425948

IUPACN-[[4-methyl-2-(phenoxymethyl)-1,3-thiazol-5-yl]methyl]butan-2-amine
SMILESCCC(C)NCc1sc(COc2ccccc2)nc1C
InChIInChI=1S/C16H22N2OS/c1-4-12(2)17-10-15-13(3)18-16(20-15)11-19-14-8-6-5-7-9-14/h5-9,12,17H,4,10-11H2,1-3H3
InChIKeyIWFUMKZECRWBIX-UHFFFAOYSA-N
MW290.43 g/mol
LogP3.92
Rot. Bonds7

About N-[[4-methyl-2-(phenoxymethyl)-1,3-thiazol-5-yl]methyl]butan-2-amine

N-[[4-methyl-2-(phenoxymethyl)-1,3-thiazol-5-yl]methyl]butan-2-amine (PubChem CID 82425948) has the molecular formula C16H22N2OS and a molecular weight of 290.43 g/mol. Its IUPAC name is N-[[4-methyl-2-(phenoxymethyl)-1,3-thiazol-5-yl]methyl]butan-2-amine.

Molecular Properties

Compound NameN-[[4-methyl-2-(phenoxymethyl)-1,3-thiazol-5-yl]methyl]butan-2-amine
PubChem CID82425948
Molecular FormulaC16H22N2OS
Molecular Weight290.43 g/mol
Exact Mass290.15
IUPAC NameN-[[4-methyl-2-(phenoxymethyl)-1,3-thiazol-5-yl]methyl]butan-2-amine
SMILESCCC(C)NCc1sc(COc2ccccc2)nc1C
InChIInChI=1S/C16H22N2OS/c1-4-12(2)17-10-15-13(3)18-16(20-15)11-19-14-8-6-5-7-9-14/h5-9,12,17H,4,10-11H2,1-3H3
InChIKeyIWFUMKZECRWBIX-UHFFFAOYSA-N
XLogP3.92
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[2-[(3-methoxyphenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]methyl]propan-2-amine
CID 82193630
N-[[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]methyl]ethanamine
CID 82193620
N-[[4-methyl-2-(propylsulfanylmethyl)-1,3-thiazol-5-yl]methyl]butan-2-amine
CID 82426385
4-methyl-2-(phenoxymethyl)-1,3-thiazole-5-carboxylic acid;hydrochloride
CID 18593832
2-[2-(phenoxymethyl)-4-propan-2-yl-1,3-thiazol-5-yl]acetic acid
CID 82434092
N-[[4-methyl-2-(2-phenylethyl)-1,3-thiazol-5-yl]methyl]propan-2-amine
CID 62402342
N-[[4-ethyl-2-[(3-methylphenoxy)methyl]-1,3-thiazol-5-yl]methyl]propan-2-amine
CID 82428819
N-[[2-[(2,4-dimethylphenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]methyl]propan-2-amine
CID 82193598
N-[[4-tert-butyl-2-(methoxymethyl)-1,3-thiazol-5-yl]methyl]butan-2-amine
CID 82439313
1-[4-(methoxymethyl)-2-(phenoxymethyl)-1,3-thiazol-5-yl]-N-methylmethanamine
CID 82440375
N-[[2-[(2-methylphenoxy)methyl]-1,3-thiazol-5-yl]methyl]butan-2-amine
CID 82422743
N-butan-2-yl-4-methyl-2-[(3-methylphenoxy)methyl]-1,3-thiazole-5-carboxamide
CID 23612943

Frequently Asked Questions

What is the IUPAC name of N-[[4-methyl-2-(phenoxymethyl)-1,3-thiazol-5-yl]methyl]butan-2-amine?
The IUPAC name of N-[[4-methyl-2-(phenoxymethyl)-1,3-thiazol-5-yl]methyl]butan-2-amine (CID 82425948) is N-[[4-methyl-2-(phenoxymethyl)-1,3-thiazol-5-yl]methyl]butan-2-amine.
What is the SMILES notation for N-[[4-methyl-2-(phenoxymethyl)-1,3-thiazol-5-yl]methyl]butan-2-amine?
The canonical SMILES for N-[[4-methyl-2-(phenoxymethyl)-1,3-thiazol-5-yl]methyl]butan-2-amine is CCC(C)NCc1sc(COc2ccccc2)nc1C.
What is the InChIKey of N-[[4-methyl-2-(phenoxymethyl)-1,3-thiazol-5-yl]methyl]butan-2-amine?
The InChIKey is IWFUMKZECRWBIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2OS/c1-4-12(2)17-10-15-13(3)18-16(20-15)11-19-14-8-6-5-7-9-14/h5-9,12,17H,4,10-11H2,1-3H3.
What are the key properties of N-[[4-methyl-2-(phenoxymethyl)-1,3-thiazol-5-yl]methyl]butan-2-amine?
N-[[4-methyl-2-(phenoxymethyl)-1,3-thiazol-5-yl]methyl]butan-2-amine has a molecular weight of 290.43 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-methyl-2-(phenoxymethyl)-1,3-thiazol-5-yl]methyl]butan-2-amine is sourced from PubChem (CID 82425948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).