2-[4-methyl-1-[[3-(methylsulfanylamino)phenyl]methyl]piperidin-4-yl]acetonitrile

C16H23N3S — CID 145394409

IUPAC2-[4-methyl-1-[[3-(methylsulfanylamino)phenyl]methyl]piperidin-4-yl]acetonitrile
SMILESCSNc1cccc(CN2CCC(C)(CC#N)CC2)c1
InChIInChI=1S/C16H23N3S/c1-16(6-9-17)7-10-19(11-8-16)13-14-4-3-5-15(12-14)18-20-2/h3-5,12,18H,6-8,10-11,13H2,1-2H3
InChIKeyXNJLVOQZXATUOI-UHFFFAOYSA-N
MW289.45 g/mol
LogP3.89
Rot. Bonds5

About 2-[4-methyl-1-[[3-(methylsulfanylamino)phenyl]methyl]piperidin-4-yl]acetonitrile

2-[4-methyl-1-[[3-(methylsulfanylamino)phenyl]methyl]piperidin-4-yl]acetonitrile (PubChem CID 145394409) has the molecular formula C16H23N3S and a molecular weight of 289.45 g/mol. Its IUPAC name is 2-[4-methyl-1-[[3-(methylsulfanylamino)phenyl]methyl]piperidin-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-methyl-1-[[3-(methylsulfanylamino)phenyl]methyl]piperidin-4-yl]acetonitrile
PubChem CID145394409
Molecular FormulaC16H23N3S
Molecular Weight289.45 g/mol
Exact Mass289.16
IUPAC Name2-[4-methyl-1-[[3-(methylsulfanylamino)phenyl]methyl]piperidin-4-yl]acetonitrile
SMILESCSNc1cccc(CN2CCC(C)(CC#N)CC2)c1
InChIInChI=1S/C16H23N3S/c1-16(6-9-17)7-10-19(11-8-16)13-14-4-3-5-15(12-14)18-20-2/h3-5,12,18H,6-8,10-11,13H2,1-2H3
InChIKeyXNJLVOQZXATUOI-UHFFFAOYSA-N
XLogP3.89
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.45
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[4-methyl-1-[[3-(methylsulfanylamino)phenyl]methyl]piperidin-4-yl]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-[[4-(cyanomethyl)-4-methylpiperidin-1-yl]methyl]phenyl]ethanesulfonamide
CID 147386176
2-(1-benzyl-4-methylpiperidin-4-yl)acetonitrile;ethane
CID 145395092
ethane;2-[4-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]acetonitrile
CID 145394661
2-[1-[(4-benzylphenyl)methyl]-4-methylpiperidin-4-yl]acetonitrile;ethane
CID 145395264
ethane;2-[4-methyl-1-[(3-methyl-4-phenylphenyl)methyl]piperidin-4-yl]acetonitrile
CID 145395051
ethane;2-[4-methyl-1-(2-phenylethyl)piperidin-4-yl]acetonitrile
CID 145395121
N-[2-chloro-5-[[4-(cyanomethyl)-4-methylpiperidin-1-yl]methyl]phenyl]acetamide;ethane
CID 145394795
N-[[3-[(4-ethyl-4-methylpiperidin-1-yl)methyl]phenyl]methyl]propan-2-amine
CID 63159888
ethane;4-ethyl-4-methyl-1-[[3-(trifluoromethylsulfanyl)phenyl]methyl]piperidine
CID 145394691
3-[(4-ethyl-4-methylpiperidin-1-yl)methyl]-N-methylbenzamide
CID 146131801
5-[(4,4-dimethylpiperidin-1-yl)methyl]-2-fluoro-N-methylsulfanylaniline
CID 145395060
N-prop-2-ynyl-3-(pyrrolidin-1-ylmethyl)aniline
CID 63952076

Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-1-[[3-(methylsulfanylamino)phenyl]methyl]piperidin-4-yl]acetonitrile?
The IUPAC name of 2-[4-methyl-1-[[3-(methylsulfanylamino)phenyl]methyl]piperidin-4-yl]acetonitrile (CID 145394409) is 2-[4-methyl-1-[[3-(methylsulfanylamino)phenyl]methyl]piperidin-4-yl]acetonitrile.
What is the SMILES notation for 2-[4-methyl-1-[[3-(methylsulfanylamino)phenyl]methyl]piperidin-4-yl]acetonitrile?
The canonical SMILES for 2-[4-methyl-1-[[3-(methylsulfanylamino)phenyl]methyl]piperidin-4-yl]acetonitrile is CSNc1cccc(CN2CCC(C)(CC#N)CC2)c1.
What is the InChIKey of 2-[4-methyl-1-[[3-(methylsulfanylamino)phenyl]methyl]piperidin-4-yl]acetonitrile?
The InChIKey is XNJLVOQZXATUOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3S/c1-16(6-9-17)7-10-19(11-8-16)13-14-4-3-5-15(12-14)18-20-2/h3-5,12,18H,6-8,10-11,13H2,1-2H3.
What are the key properties of 2-[4-methyl-1-[[3-(methylsulfanylamino)phenyl]methyl]piperidin-4-yl]acetonitrile?
2-[4-methyl-1-[[3-(methylsulfanylamino)phenyl]methyl]piperidin-4-yl]acetonitrile has a molecular weight of 289.45 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-1-[[3-(methylsulfanylamino)phenyl]methyl]piperidin-4-yl]acetonitrile is sourced from PubChem (CID 145394409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).