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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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).