4-[[1-(2-aminoacetyl)piperidin-3-yl]sulfanylmethyl]benzonitrile

C15H19N3OS — CID 84755257

IUPAC4-[[1-(2-aminoacetyl)piperidin-3-yl]sulfanylmethyl]benzonitrile
SMILESN#Cc1ccc(CSC2CCCN(C(=O)CN)C2)cc1
InChIInChI=1S/C15H19N3OS/c16-8-12-3-5-13(6-4-12)11-20-14-2-1-7-18(10-14)15(19)9-17/h3-6,14H,1-2,7,9-11,17H2
InChIKeyNVMOIIMBYPJTHF-UHFFFAOYSA-N
MW289.40 g/mol
LogP1.74
Rot. Bonds4

About 4-[[1-(2-aminoacetyl)piperidin-3-yl]sulfanylmethyl]benzonitrile

4-[[1-(2-aminoacetyl)piperidin-3-yl]sulfanylmethyl]benzonitrile (PubChem CID 84755257) has the molecular formula C15H19N3OS and a molecular weight of 289.40 g/mol. Its IUPAC name is 4-[[1-(2-aminoacetyl)piperidin-3-yl]sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name4-[[1-(2-aminoacetyl)piperidin-3-yl]sulfanylmethyl]benzonitrile
PubChem CID84755257
Molecular FormulaC15H19N3OS
Molecular Weight289.40 g/mol
Exact Mass289.12
IUPAC Name4-[[1-(2-aminoacetyl)piperidin-3-yl]sulfanylmethyl]benzonitrile
SMILESN#Cc1ccc(CSC2CCCN(C(=O)CN)C2)cc1
InChIInChI=1S/C15H19N3OS/c16-8-12-3-5-13(6-4-12)11-20-14-2-1-7-18(10-14)15(19)9-17/h3-6,14H,1-2,7,9-11,17H2
InChIKeyNVMOIIMBYPJTHF-UHFFFAOYSA-N
XLogP1.74
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-1-[3-[(4-nitrophenyl)methylsulfanyl]piperidin-1-yl]ethanone
CID 84755235
4-[[methyl-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]amino]methyl]benzonitrile
CID 94104022
4-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]sulfanylbenzonitrile
CID 110932052
4-[2-(4-methylazepan-1-yl)-2-oxoethyl]benzonitrile
CID 62403502
1-[2-[(4-cyanophenyl)methylsulfanyl]acetyl]pyrrolidine-2-carboxylic acid
CID 84556784
4-[2-(3,4-dimethylpiperidin-1-yl)-2-oxoethyl]benzonitrile
CID 115871753
1-[(4-cyanophenyl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 62269126
2-amino-1-(3-sulfanylpiperidin-1-yl)ethanone
CID 84755275
2-amino-1-[3-[(4-methylphenyl)methyl]piperidin-1-yl]ethanone
CID 166226482
4-[2-(3-amino-2-oxopyrrolidin-1-yl)-3-oxo-3-piperidin-1-ylpropyl]benzonitrile
CID 18989342
1-[2-(4-ethoxyphenyl)acetyl]piperidine-3-carbonitrile
CID 91774861
4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]benzonitrile
CID 55209268

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(2-aminoacetyl)piperidin-3-yl]sulfanylmethyl]benzonitrile?
The IUPAC name of 4-[[1-(2-aminoacetyl)piperidin-3-yl]sulfanylmethyl]benzonitrile (CID 84755257) is 4-[[1-(2-aminoacetyl)piperidin-3-yl]sulfanylmethyl]benzonitrile.
What is the SMILES notation for 4-[[1-(2-aminoacetyl)piperidin-3-yl]sulfanylmethyl]benzonitrile?
The canonical SMILES for 4-[[1-(2-aminoacetyl)piperidin-3-yl]sulfanylmethyl]benzonitrile is N#Cc1ccc(CSC2CCCN(C(=O)CN)C2)cc1.
What is the InChIKey of 4-[[1-(2-aminoacetyl)piperidin-3-yl]sulfanylmethyl]benzonitrile?
The InChIKey is NVMOIIMBYPJTHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3OS/c16-8-12-3-5-13(6-4-12)11-20-14-2-1-7-18(10-14)15(19)9-17/h3-6,14H,1-2,7,9-11,17H2.
What are the key properties of 4-[[1-(2-aminoacetyl)piperidin-3-yl]sulfanylmethyl]benzonitrile?
4-[[1-(2-aminoacetyl)piperidin-3-yl]sulfanylmethyl]benzonitrile has a molecular weight of 289.40 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(2-aminoacetyl)piperidin-3-yl]sulfanylmethyl]benzonitrile is sourced from PubChem (CID 84755257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).