4-(2,4-dimethylphenyl)-5-(piperidin-1-ylmethyl)-3H-1,3-thiazol-2-one

C17H22N2OS — CID 110830797

IUPAC4-(2,4-dimethylphenyl)-5-(piperidin-1-ylmethyl)-3H-1,3-thiazol-2-one
SMILESCc1ccc(-c2[nH]c(=O)sc2CN2CCCCC2)c(C)c1
InChIInChI=1S/C17H22N2OS/c1-12-6-7-14(13(2)10-12)16-15(21-17(20)18-16)11-19-8-4-3-5-9-19/h6-7,10H,3-5,8-9,11H2,1-2H3,(H,18,20)
InChIKeyYIEZARZKBHYNHG-UHFFFAOYSA-N
MW302.44 g/mol
LogP3.71
Rot. Bonds3

About 4-(2,4-dimethylphenyl)-5-(piperidin-1-ylmethyl)-3H-1,3-thiazol-2-one

4-(2,4-dimethylphenyl)-5-(piperidin-1-ylmethyl)-3H-1,3-thiazol-2-one (PubChem CID 110830797) has the molecular formula C17H22N2OS and a molecular weight of 302.44 g/mol. Its IUPAC name is 4-(2,4-dimethylphenyl)-5-(piperidin-1-ylmethyl)-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-(2,4-dimethylphenyl)-5-(piperidin-1-ylmethyl)-3H-1,3-thiazol-2-one
PubChem CID110830797
Molecular FormulaC17H22N2OS
Molecular Weight302.44 g/mol
Exact Mass302.15
IUPAC Name4-(2,4-dimethylphenyl)-5-(piperidin-1-ylmethyl)-3H-1,3-thiazol-2-one
SMILESCc1ccc(-c2[nH]c(=O)sc2CN2CCCCC2)c(C)c1
InChIInChI=1S/C17H22N2OS/c1-12-6-7-14(13(2)10-12)16-15(21-17(20)18-16)11-19-8-4-3-5-9-19/h6-7,10H,3-5,8-9,11H2,1-2H3,(H,18,20)
InChIKeyYIEZARZKBHYNHG-UHFFFAOYSA-N
XLogP3.71
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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3-(azepan-1-ylmethyl)-4-hydroxy-6-methyl-1H-quinolin-2-one
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1-[(4-methylphenyl)methyl]azepane
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CID 70058698
CID 70058698
5-methyl-2-(2-pyrrolidin-1-ylethyl)isoindole-1,3-dione
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2-(azocan-1-yl)-1-(2,4-dimethylphenyl)ethanone
CID 43219875
ethane;1-[(4-methylphenyl)methyl]piperidine
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1-[(6-methyl-1-benzothiophen-3-yl)methyl]piperidine
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1-[(5-methyl-1-benzothiophen-3-yl)methyl]azepane
CID 117185053

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethylphenyl)-5-(piperidin-1-ylmethyl)-3H-1,3-thiazol-2-one?
The IUPAC name of 4-(2,4-dimethylphenyl)-5-(piperidin-1-ylmethyl)-3H-1,3-thiazol-2-one (CID 110830797) is 4-(2,4-dimethylphenyl)-5-(piperidin-1-ylmethyl)-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-(2,4-dimethylphenyl)-5-(piperidin-1-ylmethyl)-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-(2,4-dimethylphenyl)-5-(piperidin-1-ylmethyl)-3H-1,3-thiazol-2-one is Cc1ccc(-c2[nH]c(=O)sc2CN2CCCCC2)c(C)c1.
What is the InChIKey of 4-(2,4-dimethylphenyl)-5-(piperidin-1-ylmethyl)-3H-1,3-thiazol-2-one?
The InChIKey is YIEZARZKBHYNHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2OS/c1-12-6-7-14(13(2)10-12)16-15(21-17(20)18-16)11-19-8-4-3-5-9-19/h6-7,10H,3-5,8-9,11H2,1-2H3,(H,18,20).
What are the key properties of 4-(2,4-dimethylphenyl)-5-(piperidin-1-ylmethyl)-3H-1,3-thiazol-2-one?
4-(2,4-dimethylphenyl)-5-(piperidin-1-ylmethyl)-3H-1,3-thiazol-2-one has a molecular weight of 302.44 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethylphenyl)-5-(piperidin-1-ylmethyl)-3H-1,3-thiazol-2-one is sourced from PubChem (CID 110830797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).