2-(3-methoxy-4-methylpiperidin-1-yl)-6-methylsulfanylbenzonitrile

C15H20N2OS — CID 102957735

IUPAC2-(3-methoxy-4-methylpiperidin-1-yl)-6-methylsulfanylbenzonitrile
SMILESCOC1CN(c2cccc(SC)c2C#N)CCC1C
InChIInChI=1S/C15H20N2OS/c1-11-7-8-17(10-14(11)18-2)13-5-4-6-15(19-3)12(13)9-16/h4-6,11,14H,7-8,10H2,1-3H3
InChIKeyMGOPLPSJRDHKNE-UHFFFAOYSA-N
MW276.40 g/mol
LogP3.14
Rot. Bonds3

About 2-(3-methoxy-4-methylpiperidin-1-yl)-6-methylsulfanylbenzonitrile

2-(3-methoxy-4-methylpiperidin-1-yl)-6-methylsulfanylbenzonitrile (PubChem CID 102957735) has the molecular formula C15H20N2OS and a molecular weight of 276.40 g/mol. Its IUPAC name is 2-(3-methoxy-4-methylpiperidin-1-yl)-6-methylsulfanylbenzonitrile.

Molecular Properties

Compound Name2-(3-methoxy-4-methylpiperidin-1-yl)-6-methylsulfanylbenzonitrile
PubChem CID102957735
Molecular FormulaC15H20N2OS
Molecular Weight276.40 g/mol
Exact Mass276.13
IUPAC Name2-(3-methoxy-4-methylpiperidin-1-yl)-6-methylsulfanylbenzonitrile
SMILESCOC1CN(c2cccc(SC)c2C#N)CCC1C
InChIInChI=1S/C15H20N2OS/c1-11-7-8-17(10-14(11)18-2)13-5-4-6-15(19-3)12(13)9-16/h4-6,11,14H,7-8,10H2,1-3H3
InChIKeyMGOPLPSJRDHKNE-UHFFFAOYSA-N
XLogP3.14
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(aminomethyl)-4-methylpiperidin-1-yl]-6-methylsulfanylbenzonitrile
CID 114961605
N'-hydroxy-2-(3-methoxy-4-methylpiperidin-1-yl)-6-methylsulfanylbenzenecarboximidamide
CID 102958261
2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-6-methylsulfanylbenzonitrile
CID 114797609
2-(4-ethylpiperidin-1-yl)-6-methylsulfanylbenzonitrile
CID 113385525
2-fluoro-6-(3-methoxy-4-methylpiperidin-1-yl)benzaldehyde
CID 114065164
2-bromo-3-fluoro-4-(3-methoxy-4-methylpiperidin-1-yl)benzonitrile
CID 107534127
1-(2-cyano-3-methylsulfanylphenyl)-2-methylpyrrolidine-3-carboxylic acid
CID 113385438
4-(1-hydroxyethyl)-3-(3-methoxy-4-methylpiperidin-1-yl)benzonitrile
CID 102960028
4-[(1R)-1-hydroxyethyl]-3-(3-methoxy-4-methylpiperidin-1-yl)benzonitrile
CID 102959955
1-[2-(3-methoxy-4-methylpiperidin-1-yl)phenyl]propan-1-amine
CID 102959014
1-[2-(3-methoxy-4-methylpiperidin-1-yl)phenyl]propan-1-ol
CID 102959935
1-[2-methoxy-6-(3-methoxy-4-methylpiperidin-1-yl)phenyl]-N-methylethanamine
CID 102958964

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxy-4-methylpiperidin-1-yl)-6-methylsulfanylbenzonitrile?
The IUPAC name of 2-(3-methoxy-4-methylpiperidin-1-yl)-6-methylsulfanylbenzonitrile (CID 102957735) is 2-(3-methoxy-4-methylpiperidin-1-yl)-6-methylsulfanylbenzonitrile.
What is the SMILES notation for 2-(3-methoxy-4-methylpiperidin-1-yl)-6-methylsulfanylbenzonitrile?
The canonical SMILES for 2-(3-methoxy-4-methylpiperidin-1-yl)-6-methylsulfanylbenzonitrile is COC1CN(c2cccc(SC)c2C#N)CCC1C.
What is the InChIKey of 2-(3-methoxy-4-methylpiperidin-1-yl)-6-methylsulfanylbenzonitrile?
The InChIKey is MGOPLPSJRDHKNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2OS/c1-11-7-8-17(10-14(11)18-2)13-5-4-6-15(19-3)12(13)9-16/h4-6,11,14H,7-8,10H2,1-3H3.
What are the key properties of 2-(3-methoxy-4-methylpiperidin-1-yl)-6-methylsulfanylbenzonitrile?
2-(3-methoxy-4-methylpiperidin-1-yl)-6-methylsulfanylbenzonitrile has a molecular weight of 276.40 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxy-4-methylpiperidin-1-yl)-6-methylsulfanylbenzonitrile is sourced from PubChem (CID 102957735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).