[3-(aminomethyl)piperidin-1-yl]-(2-methylsulfanylphenyl)methanone

C14H20N2OS — CID 79217119

IUPAC[3-(aminomethyl)piperidin-1-yl]-(2-methylsulfanylphenyl)methanone
SMILESCSc1ccccc1C(=O)N1CCCC(CN)C1
InChIInChI=1S/C14H20N2OS/c1-18-13-7-3-2-6-12(13)14(17)16-8-4-5-11(9-15)10-16/h2-3,6-7,11H,4-5,8-10,15H2,1H3
InChIKeyVWIRAUUVNJNNRP-UHFFFAOYSA-N
MW264.39 g/mol
LogP2.22
Rot. Bonds3

About [3-(aminomethyl)piperidin-1-yl]-(2-methylsulfanylphenyl)methanone

[3-(aminomethyl)piperidin-1-yl]-(2-methylsulfanylphenyl)methanone (PubChem CID 79217119) has the molecular formula C14H20N2OS and a molecular weight of 264.39 g/mol. Its IUPAC name is [3-(aminomethyl)piperidin-1-yl]-(2-methylsulfanylphenyl)methanone.

Molecular Properties

Compound Name[3-(aminomethyl)piperidin-1-yl]-(2-methylsulfanylphenyl)methanone
PubChem CID79217119
Molecular FormulaC14H20N2OS
Molecular Weight264.39 g/mol
Exact Mass264.13
IUPAC Name[3-(aminomethyl)piperidin-1-yl]-(2-methylsulfanylphenyl)methanone
SMILESCSc1ccccc1C(=O)N1CCCC(CN)C1
InChIInChI=1S/C14H20N2OS/c1-18-13-7-3-2-6-12(13)14(17)16-8-4-5-11(9-15)10-16/h2-3,6-7,11H,4-5,8-10,15H2,1H3
InChIKeyVWIRAUUVNJNNRP-UHFFFAOYSA-N
XLogP2.22
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(2-bromoethyl)piperidin-1-yl]-(2-methylsulfanylphenyl)methanone
CID 80670099
1-(2-methylsulfanylbenzoyl)piperidine-3-carbothioamide
CID 79215136
2-chloro-N-[[(3S)-1-(2-methylsulfanylbenzoyl)piperidin-3-yl]methyl]benzamide
CID 42594765
ethyl (3R)-1-(2-methylsulfanylbenzoyl)piperidine-3-carboxylate
CID 81338642
4-fluoro-N-[[(3R)-1-(2-methylsulfanylbenzoyl)piperidin-3-yl]methyl]benzamide
CID 42592562
N-[[1-(2-methylsulfanylbenzoyl)piperidin-3-yl]methyl]-4-phenylbenzamide
CID 45224813
2-[2-[3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]sulfanyl-N-propan-2-ylacetamide;hydrochloride
CID 119483769
[3-(aminomethyl)piperidin-1-yl]-(2,3-dichlorophenyl)methanone;hydrochloride
CID 119464789
1-[2-[3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]ethanone
CID 119483313
2-[3-(methylsulfanylmethyl)piperidine-1-carbonyl]benzoic acid
CID 121498037
[3-(aminomethyl)piperidin-1-yl]-(2-chloro-3-pyridinyl)methanone;hydrochloride
CID 71644537
[3-(aminomethyl)piperidin-1-yl]-(2,6-dimethyl-3-pyridinyl)methanone;dihydrochloride
CID 119465061

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)piperidin-1-yl]-(2-methylsulfanylphenyl)methanone?
The IUPAC name of [3-(aminomethyl)piperidin-1-yl]-(2-methylsulfanylphenyl)methanone (CID 79217119) is [3-(aminomethyl)piperidin-1-yl]-(2-methylsulfanylphenyl)methanone.
What is the SMILES notation for [3-(aminomethyl)piperidin-1-yl]-(2-methylsulfanylphenyl)methanone?
The canonical SMILES for [3-(aminomethyl)piperidin-1-yl]-(2-methylsulfanylphenyl)methanone is CSc1ccccc1C(=O)N1CCCC(CN)C1.
What is the InChIKey of [3-(aminomethyl)piperidin-1-yl]-(2-methylsulfanylphenyl)methanone?
The InChIKey is VWIRAUUVNJNNRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2OS/c1-18-13-7-3-2-6-12(13)14(17)16-8-4-5-11(9-15)10-16/h2-3,6-7,11H,4-5,8-10,15H2,1H3.
What are the key properties of [3-(aminomethyl)piperidin-1-yl]-(2-methylsulfanylphenyl)methanone?
[3-(aminomethyl)piperidin-1-yl]-(2-methylsulfanylphenyl)methanone has a molecular weight of 264.39 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)piperidin-1-yl]-(2-methylsulfanylphenyl)methanone is sourced from PubChem (CID 79217119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).