4-[1-[1-[3-amino-4-(methylsulfanylmethyl)phenyl]ethenyl]piperidin-4-yl]benzonitrile

C22H25N3S — CID 89265409

IUPAC4-[1-[1-[3-amino-4-(methylsulfanylmethyl)phenyl]ethenyl]piperidin-4-yl]benzonitrile
SMILESC=C(c1ccc(CSC)c(N)c1)N1CCC(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C22H25N3S/c1-16(20-7-8-21(15-26-2)22(24)13-20)25-11-9-19(10-12-25)18-5-3-17(14-23)4-6-18/h3-8,13,19H,1,9-12,15,24H2,2H3
InChIKeyHDXUDZPJRIHQEI-UHFFFAOYSA-N
MW363.53 g/mol
LogP4.85
Rot. Bonds5

About 4-[1-[1-[3-amino-4-(methylsulfanylmethyl)phenyl]ethenyl]piperidin-4-yl]benzonitrile

4-[1-[1-[3-amino-4-(methylsulfanylmethyl)phenyl]ethenyl]piperidin-4-yl]benzonitrile (PubChem CID 89265409) has the molecular formula C22H25N3S and a molecular weight of 363.53 g/mol. Its IUPAC name is 4-[1-[1-[3-amino-4-(methylsulfanylmethyl)phenyl]ethenyl]piperidin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-[1-[3-amino-4-(methylsulfanylmethyl)phenyl]ethenyl]piperidin-4-yl]benzonitrile
PubChem CID89265409
Molecular FormulaC22H25N3S
Molecular Weight363.53 g/mol
Exact Mass363.18
IUPAC Name4-[1-[1-[3-amino-4-(methylsulfanylmethyl)phenyl]ethenyl]piperidin-4-yl]benzonitrile
SMILESC=C(c1ccc(CSC)c(N)c1)N1CCC(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C22H25N3S/c1-16(20-7-8-21(15-26-2)22(24)13-20)25-11-9-19(10-12-25)18-5-3-17(14-23)4-6-18/h3-8,13,19H,1,9-12,15,24H2,2H3
InChIKeyHDXUDZPJRIHQEI-UHFFFAOYSA-N
XLogP4.85
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.53
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[1-[1-(4-methylphenyl)ethenyl]piperidin-4-yl]benzonitrile
CID 130216383
4-[1-[3-[(E)-2-(ethylideneamino)prop-1-enyl]-4-(methylsulfanylmethyl)benzoyl]piperidin-4-yl]benzonitrile
CID 138717701
4-[1-[1-(4-cyclobutyl-2-methylphenyl)ethenyl]piperidin-4-yl]benzonitrile
CID 134513386
4-[1-[(Z)-1-(3-amino-4-methylphenyl)prop-1-enyl]piperidin-4-yl]benzonitrile
CID 89265349
N-[5-[1-[4-(4-cyanophenyl)piperidin-1-yl]ethenyl]-2-methylphenyl]cyclopropanecarboxamide
CID 89273037
4-[1-[1-[4-methyl-3-[(E)-3-(propan-2-ylideneamino)but-2-en-2-yl]phenyl]ethenyl]piperidin-4-yl]benzonitrile
CID 138718034
ethyl 4-(4-cyanophenyl)piperidine-1-carboxylate
CID 67435574
3-amino-4-methylbenzoic acid;4-[1-(3-amino-4-methylbenzoyl)piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride
CID 162219922
1-[5-[1-[4-(4-cyanophenyl)piperidin-1-yl]ethenyl]-2-methylphenyl]-3-(3-methylbutan-2-yl)urea
CID 143698584
N'-butyl-5-[1-[4-(4-cyanophenyl)piperidin-1-yl]ethenyl]-N-(methylideneamino)-2-propan-2-ylbenzenecarboximidamide
CID 134513300
ethane;formaldehyde;4-[1-[1-[4-methyl-3-[[methylidene-[(4-methylphenyl)methyl]-oxo-λ6-sulfanyl]amino]phenyl]ethenyl]piperidin-4-yl]benzonitrile
CID 143698923
1-[5-[1-[4-(4-cyanophenyl)piperidin-1-yl]ethenyl]-2-methylphenyl]-3-[3-(methylamino)propyl]urea;formaldehyde;2-methylpropane
CID 143698630

Frequently Asked Questions

What is the IUPAC name of 4-[1-[1-[3-amino-4-(methylsulfanylmethyl)phenyl]ethenyl]piperidin-4-yl]benzonitrile?
The IUPAC name of 4-[1-[1-[3-amino-4-(methylsulfanylmethyl)phenyl]ethenyl]piperidin-4-yl]benzonitrile (CID 89265409) is 4-[1-[1-[3-amino-4-(methylsulfanylmethyl)phenyl]ethenyl]piperidin-4-yl]benzonitrile.
What is the SMILES notation for 4-[1-[1-[3-amino-4-(methylsulfanylmethyl)phenyl]ethenyl]piperidin-4-yl]benzonitrile?
The canonical SMILES for 4-[1-[1-[3-amino-4-(methylsulfanylmethyl)phenyl]ethenyl]piperidin-4-yl]benzonitrile is C=C(c1ccc(CSC)c(N)c1)N1CCC(c2ccc(C#N)cc2)CC1.
What is the InChIKey of 4-[1-[1-[3-amino-4-(methylsulfanylmethyl)phenyl]ethenyl]piperidin-4-yl]benzonitrile?
The InChIKey is HDXUDZPJRIHQEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3S/c1-16(20-7-8-21(15-26-2)22(24)13-20)25-11-9-19(10-12-25)18-5-3-17(14-23)4-6-18/h3-8,13,19H,1,9-12,15,24H2,2H3.
What are the key properties of 4-[1-[1-[3-amino-4-(methylsulfanylmethyl)phenyl]ethenyl]piperidin-4-yl]benzonitrile?
4-[1-[1-[3-amino-4-(methylsulfanylmethyl)phenyl]ethenyl]piperidin-4-yl]benzonitrile has a molecular weight of 363.53 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[1-[3-amino-4-(methylsulfanylmethyl)phenyl]ethenyl]piperidin-4-yl]benzonitrile is sourced from PubChem (CID 89265409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).