(3-amino-5-methylpiperidin-1-yl)-(2-chloro-5-methylsulfanylphenyl)methanone

C14H19ClN2OS — CID 79994151

IUPAC(3-amino-5-methylpiperidin-1-yl)-(2-chloro-5-methylsulfanylphenyl)methanone
SMILESCSc1ccc(Cl)c(C(=O)N2CC(C)CC(N)C2)c1
InChIInChI=1S/C14H19ClN2OS/c1-9-5-10(16)8-17(7-9)14(18)12-6-11(19-2)3-4-13(12)15/h3-4,6,9-10H,5,7-8,16H2,1-2H3
InChIKeyROKKFZOUBJPSDZ-UHFFFAOYSA-N
MW298.84 g/mol
LogP2.87
Rot. Bonds2

About (3-amino-5-methylpiperidin-1-yl)-(2-chloro-5-methylsulfanylphenyl)methanone

(3-amino-5-methylpiperidin-1-yl)-(2-chloro-5-methylsulfanylphenyl)methanone (PubChem CID 79994151) has the molecular formula C14H19ClN2OS and a molecular weight of 298.84 g/mol. Its IUPAC name is (3-amino-5-methylpiperidin-1-yl)-(2-chloro-5-methylsulfanylphenyl)methanone.

Molecular Properties

Compound Name(3-amino-5-methylpiperidin-1-yl)-(2-chloro-5-methylsulfanylphenyl)methanone
PubChem CID79994151
Molecular FormulaC14H19ClN2OS
Molecular Weight298.84 g/mol
Exact Mass298.09
IUPAC Name(3-amino-5-methylpiperidin-1-yl)-(2-chloro-5-methylsulfanylphenyl)methanone
SMILESCSc1ccc(Cl)c(C(=O)N2CC(C)CC(N)C2)c1
InChIInChI=1S/C14H19ClN2OS/c1-9-5-10(16)8-17(7-9)14(18)12-6-11(19-2)3-4-13(12)15/h3-4,6,9-10H,5,7-8,16H2,1-2H3
InChIKeyROKKFZOUBJPSDZ-UHFFFAOYSA-N
XLogP2.87
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.84
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2-chloro-5-methylsulfanylphenyl)-(3-methylpiperidin-1-yl)methanone
CID 78776798
(2-chloro-5-methylsulfanylphenyl)-(3,5-dimethylpiperazin-1-yl)methanone
CID 63872143
(2-chloro-5-methylsulfanylphenyl)-(2,6-dimethylmorpholin-4-yl)methanone
CID 47004692
[3-(aminomethyl)pyrrolidin-1-yl]-(2-chloro-5-methylsulfanylphenyl)methanone
CID 62069294
[3-(aminomethyl)pyrrolidin-1-yl]-(2-chloro-5-methylsulfanylphenyl)methanone;hydrochloride
CID 119485849
1-(2-chloro-5-methylsulfanylbenzoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 63720312
(2-chloro-5-methylsulfanylphenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 62916589
[4-(bromomethyl)piperidin-1-yl]-(2-chloro-5-methylsulfanylphenyl)methanone
CID 80677819
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2-chloro-5-methylsulfanylphenyl)methanone;hydrochloride
CID 120748171
(2-chloro-5-methylsulfanylphenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119562535
(3-amino-5-methylpiperidin-1-yl)-(2,3-difluorophenyl)methanone
CID 79993492
5-methyl-1-(2-methyl-5-methylsulfanylbenzoyl)piperidine-3-carboxylic acid
CID 122118920

Frequently Asked Questions

What is the IUPAC name of (3-amino-5-methylpiperidin-1-yl)-(2-chloro-5-methylsulfanylphenyl)methanone?
The IUPAC name of (3-amino-5-methylpiperidin-1-yl)-(2-chloro-5-methylsulfanylphenyl)methanone (CID 79994151) is (3-amino-5-methylpiperidin-1-yl)-(2-chloro-5-methylsulfanylphenyl)methanone.
What is the SMILES notation for (3-amino-5-methylpiperidin-1-yl)-(2-chloro-5-methylsulfanylphenyl)methanone?
The canonical SMILES for (3-amino-5-methylpiperidin-1-yl)-(2-chloro-5-methylsulfanylphenyl)methanone is CSc1ccc(Cl)c(C(=O)N2CC(C)CC(N)C2)c1.
What is the InChIKey of (3-amino-5-methylpiperidin-1-yl)-(2-chloro-5-methylsulfanylphenyl)methanone?
The InChIKey is ROKKFZOUBJPSDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2OS/c1-9-5-10(16)8-17(7-9)14(18)12-6-11(19-2)3-4-13(12)15/h3-4,6,9-10H,5,7-8,16H2,1-2H3.
What are the key properties of (3-amino-5-methylpiperidin-1-yl)-(2-chloro-5-methylsulfanylphenyl)methanone?
(3-amino-5-methylpiperidin-1-yl)-(2-chloro-5-methylsulfanylphenyl)methanone has a molecular weight of 298.84 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-5-methylpiperidin-1-yl)-(2-chloro-5-methylsulfanylphenyl)methanone is sourced from PubChem (CID 79994151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).