N-(cyanomethyl)-2-(oxan-2-ylmethylsulfanyl)-N-pyridin-2-ylacetamide

C15H19N3O2S — CID 126832511

IUPACN-(cyanomethyl)-2-(oxan-2-ylmethylsulfanyl)-N-pyridin-2-ylacetamide
SMILESN#CCN(C(=O)CSCC1CCCCO1)c1ccccn1
InChIInChI=1S/C15H19N3O2S/c16-7-9-18(14-6-1-3-8-17-14)15(19)12-21-11-13-5-2-4-10-20-13/h1,3,6,8,13H,2,4-5,9-12H2
InChIKeyKRGXLKRUXLXGHP-UHFFFAOYSA-N
MW305.40 g/mol
LogP2.24
Rot. Bonds6

About N-(cyanomethyl)-2-(oxan-2-ylmethylsulfanyl)-N-pyridin-2-ylacetamide

N-(cyanomethyl)-2-(oxan-2-ylmethylsulfanyl)-N-pyridin-2-ylacetamide (PubChem CID 126832511) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is N-(cyanomethyl)-2-(oxan-2-ylmethylsulfanyl)-N-pyridin-2-ylacetamide.

Molecular Properties

Compound NameN-(cyanomethyl)-2-(oxan-2-ylmethylsulfanyl)-N-pyridin-2-ylacetamide
PubChem CID126832511
Molecular FormulaC15H19N3O2S
Molecular Weight305.40 g/mol
Exact Mass305.12
IUPAC NameN-(cyanomethyl)-2-(oxan-2-ylmethylsulfanyl)-N-pyridin-2-ylacetamide
SMILESN#CCN(C(=O)CSCC1CCCCO1)c1ccccn1
InChIInChI=1S/C15H19N3O2S/c16-7-9-18(14-6-1-3-8-17-14)15(19)12-21-11-13-5-2-4-10-20-13/h1,3,6,8,13H,2,4-5,9-12H2
InChIKeyKRGXLKRUXLXGHP-UHFFFAOYSA-N
XLogP2.24
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(cyanomethyl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanyl-N-phenylacetamide
CID 43040873
N-(cyanomethyl)-3,3,3-trifluoro-N-pyridin-2-ylpropanamide
CID 87929157
2-[[(2S)-oxan-2-yl]methylsulfanyl]-N-(3-phenyl-2-pyridinyl)acetamide
CID 124615544
N-methyl-2-[[(2R)-oxan-2-yl]methylsulfanyl]-N-[(1S)-1-thiophen-2-ylethyl]acetamide
CID 124606298
2-(oxan-2-ylmethylsulfanyl)pyridine-3-carboxylic acid
CID 43241352
N-[5-cyano-2-(methylamino)phenyl]-2-[[(2S)-oxan-2-yl]methylsulfanyl]acetamide
CID 129486600
(2R)-2-[[2-(oxan-2-ylmethylsulfanyl)acetyl]amino]-3-phenylpropanoic acid
CID 119367033
1-(3-fluorophenyl)-2-(oxolan-2-ylmethylsulfanyl)ethanone
CID 106495104
2-[[(2S)-oxan-2-yl]methylsulfanyl]-N-(5-pyridin-4-yl-1H-pyrazol-3-yl)acetamide
CID 124606152
4-(oxolan-2-ylmethylsulfanyl)quinoline-3-carboxylic acid
CID 106493768
1-(4-fluorophenyl)-2-(oxolan-2-ylmethylsulfanyl)ethanone
CID 106495101
1-(4-methylphenyl)-2-(oxolan-2-ylmethylsulfanyl)ethanone
CID 106495051

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-2-(oxan-2-ylmethylsulfanyl)-N-pyridin-2-ylacetamide?
The IUPAC name of N-(cyanomethyl)-2-(oxan-2-ylmethylsulfanyl)-N-pyridin-2-ylacetamide (CID 126832511) is N-(cyanomethyl)-2-(oxan-2-ylmethylsulfanyl)-N-pyridin-2-ylacetamide.
What is the SMILES notation for N-(cyanomethyl)-2-(oxan-2-ylmethylsulfanyl)-N-pyridin-2-ylacetamide?
The canonical SMILES for N-(cyanomethyl)-2-(oxan-2-ylmethylsulfanyl)-N-pyridin-2-ylacetamide is N#CCN(C(=O)CSCC1CCCCO1)c1ccccn1.
What is the InChIKey of N-(cyanomethyl)-2-(oxan-2-ylmethylsulfanyl)-N-pyridin-2-ylacetamide?
The InChIKey is KRGXLKRUXLXGHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S/c16-7-9-18(14-6-1-3-8-17-14)15(19)12-21-11-13-5-2-4-10-20-13/h1,3,6,8,13H,2,4-5,9-12H2.
What are the key properties of N-(cyanomethyl)-2-(oxan-2-ylmethylsulfanyl)-N-pyridin-2-ylacetamide?
N-(cyanomethyl)-2-(oxan-2-ylmethylsulfanyl)-N-pyridin-2-ylacetamide has a molecular weight of 305.40 g/mol, XLogP of 2.24, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-2-(oxan-2-ylmethylsulfanyl)-N-pyridin-2-ylacetamide is sourced from PubChem (CID 126832511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).