4-[[1-[4-(2-methylpropoxy)phenyl]ethylamino]methyl]-3H-1,3-thiazol-2-one

C16H22N2O2S — CID 106380008

IUPAC4-[[1-[4-(2-methylpropoxy)phenyl]ethylamino]methyl]-3H-1,3-thiazol-2-one
SMILESCC(C)COc1ccc(C(C)NCc2csc(=O)[nH]2)cc1
InChIInChI=1S/C16H22N2O2S/c1-11(2)9-20-15-6-4-13(5-7-15)12(3)17-8-14-10-21-16(19)18-14/h4-7,10-12,17H,8-9H2,1-3H3,(H,18,19)
InChIKeyIKJSMICNRQYPSF-UHFFFAOYSA-N
MW306.43 g/mol
LogP3.32
Rot. Bonds7

About 4-[[1-[4-(2-methylpropoxy)phenyl]ethylamino]methyl]-3H-1,3-thiazol-2-one

4-[[1-[4-(2-methylpropoxy)phenyl]ethylamino]methyl]-3H-1,3-thiazol-2-one (PubChem CID 106380008) has the molecular formula C16H22N2O2S and a molecular weight of 306.43 g/mol. Its IUPAC name is 4-[[1-[4-(2-methylpropoxy)phenyl]ethylamino]methyl]-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-[[1-[4-(2-methylpropoxy)phenyl]ethylamino]methyl]-3H-1,3-thiazol-2-one
PubChem CID106380008
Molecular FormulaC16H22N2O2S
Molecular Weight306.43 g/mol
Exact Mass306.14
IUPAC Name4-[[1-[4-(2-methylpropoxy)phenyl]ethylamino]methyl]-3H-1,3-thiazol-2-one
SMILESCC(C)COc1ccc(C(C)NCc2csc(=O)[nH]2)cc1
InChIInChI=1S/C16H22N2O2S/c1-11(2)9-20-15-6-4-13(5-7-15)12(3)17-8-14-10-21-16(19)18-14/h4-7,10-12,17H,8-9H2,1-3H3,(H,18,19)
InChIKeyIKJSMICNRQYPSF-UHFFFAOYSA-N
XLogP3.32
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[1-(3-chloro-4-fluorophenyl)ethylamino]methyl]-3H-1,3-thiazol-2-one
CID 106380156
4-[[1-(4-methyl-3-nitrophenyl)ethylamino]methyl]-3H-1,3-thiazol-2-one
CID 106380464
4-[(1-ethoxypropan-2-ylamino)methyl]-3H-1,3-thiazol-2-one
CID 106379693
4-[[1-(1,3-thiazol-2-yl)ethylamino]methyl]-3H-1,3-thiazol-2-one
CID 106380378
N-(cyclopentylmethyl)-1-[4-(2-methylpropoxy)phenyl]ethanamine
CID 43370779
2,3-dimethyl-N-[1-[4-(2-methylpropoxy)phenyl]ethyl]butan-1-amine
CID 64570267
4-[[1-(1-methylimidazol-2-yl)ethylamino]methyl]-3H-1,3-thiazol-2-one
CID 106380424
4-[[1-(1-hydroxynaphthalen-2-yl)ethylamino]methyl]-3H-1,3-thiazol-2-one
CID 106380341
1-[4-(2-methylpropoxy)phenyl]-N-[1-(1H-pyrazol-4-yl)ethyl]ethanamine
CID 103905160
4-[[(3-hydroxy-3-methylbutan-2-yl)amino]methyl]-3H-1,3-thiazol-2-one
CID 106379748
2,2-dimethyl-N-[1-[4-(2-methylpropoxy)phenyl]ethyl]butan-1-amine
CID 103460601
3-[1-[4-(2-methylpropoxy)phenyl]ethylamino]propanenitrile
CID 43207709

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[4-(2-methylpropoxy)phenyl]ethylamino]methyl]-3H-1,3-thiazol-2-one?
The IUPAC name of 4-[[1-[4-(2-methylpropoxy)phenyl]ethylamino]methyl]-3H-1,3-thiazol-2-one (CID 106380008) is 4-[[1-[4-(2-methylpropoxy)phenyl]ethylamino]methyl]-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-[[1-[4-(2-methylpropoxy)phenyl]ethylamino]methyl]-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-[[1-[4-(2-methylpropoxy)phenyl]ethylamino]methyl]-3H-1,3-thiazol-2-one is CC(C)COc1ccc(C(C)NCc2csc(=O)[nH]2)cc1.
What is the InChIKey of 4-[[1-[4-(2-methylpropoxy)phenyl]ethylamino]methyl]-3H-1,3-thiazol-2-one?
The InChIKey is IKJSMICNRQYPSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2S/c1-11(2)9-20-15-6-4-13(5-7-15)12(3)17-8-14-10-21-16(19)18-14/h4-7,10-12,17H,8-9H2,1-3H3,(H,18,19).
What are the key properties of 4-[[1-[4-(2-methylpropoxy)phenyl]ethylamino]methyl]-3H-1,3-thiazol-2-one?
4-[[1-[4-(2-methylpropoxy)phenyl]ethylamino]methyl]-3H-1,3-thiazol-2-one has a molecular weight of 306.43 g/mol, XLogP of 3.32, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[4-(2-methylpropoxy)phenyl]ethylamino]methyl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 106380008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).