N-benzyl-N-(cyanomethyl)-2-piperidin-4-ylsulfanylacetamide

C16H21N3OS — CID 114627134

IUPACN-benzyl-N-(cyanomethyl)-2-piperidin-4-ylsulfanylacetamide
SMILESN#CCN(Cc1ccccc1)C(=O)CSC1CCNCC1
InChIInChI=1S/C16H21N3OS/c17-8-11-19(12-14-4-2-1-3-5-14)16(20)13-21-15-6-9-18-10-7-15/h1-5,15,18H,6-7,9-13H2
InChIKeyVONRESODAIIRDF-UHFFFAOYSA-N
MW303.43 g/mol
LogP2.02
Rot. Bonds6

About N-benzyl-N-(cyanomethyl)-2-piperidin-4-ylsulfanylacetamide

N-benzyl-N-(cyanomethyl)-2-piperidin-4-ylsulfanylacetamide (PubChem CID 114627134) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is N-benzyl-N-(cyanomethyl)-2-piperidin-4-ylsulfanylacetamide.

Molecular Properties

Compound NameN-benzyl-N-(cyanomethyl)-2-piperidin-4-ylsulfanylacetamide
PubChem CID114627134
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC NameN-benzyl-N-(cyanomethyl)-2-piperidin-4-ylsulfanylacetamide
SMILESN#CCN(Cc1ccccc1)C(=O)CSC1CCNCC1
InChIInChI=1S/C16H21N3OS/c17-8-11-19(12-14-4-2-1-3-5-14)16(20)13-21-15-6-9-18-10-7-15/h1-5,15,18H,6-7,9-13H2
InChIKeyVONRESODAIIRDF-UHFFFAOYSA-N
XLogP2.02
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-2-piperidin-4-ylsulfanyl-N-propylacetamide
CID 114626653
N-benzyl-N-(cyanomethyl)-2-piperidin-4-yloxyacetamide
CID 63875533
N-benzyl-N-(cyanomethyl)pyrrolidine-3-carboxamide
CID 63005731
N,N-dibenzyl-2-piperidin-4-ylacetamide
CID 119669950
N-benzyl-N-(cyanomethyl)-2-morpholin-2-ylacetamide
CID 66429565
N-methyl-N-(2-phenylethyl)-2-piperidin-4-ylsulfanylacetamide
CID 114627017
N-benzyl-N-(cyanomethyl)cyclopropanecarboxamide
CID 61035902
4-[benzyl(cyanomethyl)amino]-4-oxobutanoic acid
CID 54916538
1-(aminomethyl)-N-benzyl-N-(cyanomethyl)cyclobutane-1-carboxamide
CID 115448218
1-(aminomethyl)-N-benzyl-N-(cyanomethyl)cyclopropane-1-carboxamide
CID 115452974
N-benzyl-N-cyclopropyl-2-piperidin-4-ylacetamide
CID 61030052
2-(azetidin-3-yl)-N-benzyl-N-(cyanomethyl)propanamide
CID 116676863

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(cyanomethyl)-2-piperidin-4-ylsulfanylacetamide?
The IUPAC name of N-benzyl-N-(cyanomethyl)-2-piperidin-4-ylsulfanylacetamide (CID 114627134) is N-benzyl-N-(cyanomethyl)-2-piperidin-4-ylsulfanylacetamide.
What is the SMILES notation for N-benzyl-N-(cyanomethyl)-2-piperidin-4-ylsulfanylacetamide?
The canonical SMILES for N-benzyl-N-(cyanomethyl)-2-piperidin-4-ylsulfanylacetamide is N#CCN(Cc1ccccc1)C(=O)CSC1CCNCC1.
What is the InChIKey of N-benzyl-N-(cyanomethyl)-2-piperidin-4-ylsulfanylacetamide?
The InChIKey is VONRESODAIIRDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS/c17-8-11-19(12-14-4-2-1-3-5-14)16(20)13-21-15-6-9-18-10-7-15/h1-5,15,18H,6-7,9-13H2.
What are the key properties of N-benzyl-N-(cyanomethyl)-2-piperidin-4-ylsulfanylacetamide?
N-benzyl-N-(cyanomethyl)-2-piperidin-4-ylsulfanylacetamide has a molecular weight of 303.43 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(cyanomethyl)-2-piperidin-4-ylsulfanylacetamide is sourced from PubChem (CID 114627134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).