N-(oxolan-3-yl)-2-(pyridin-4-ylmethylsulfanyl)acetamide

C12H16N2O2S — CID 86780877

IUPACN-(oxolan-3-yl)-2-(pyridin-4-ylmethylsulfanyl)acetamide
SMILESO=C(CSCc1ccncc1)NC1CCOC1
InChIInChI=1S/C12H16N2O2S/c15-12(14-11-3-6-16-7-11)9-17-8-10-1-4-13-5-2-10/h1-2,4-5,11H,3,6-9H2,(H,14,15)
InChIKeyGPNQTKICMASVMX-UHFFFAOYSA-N
MW252.34 g/mol
LogP1.22
Rot. Bonds5

About N-(oxolan-3-yl)-2-(pyridin-4-ylmethylsulfanyl)acetamide

N-(oxolan-3-yl)-2-(pyridin-4-ylmethylsulfanyl)acetamide (PubChem CID 86780877) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is N-(oxolan-3-yl)-2-(pyridin-4-ylmethylsulfanyl)acetamide.

Molecular Properties

Compound NameN-(oxolan-3-yl)-2-(pyridin-4-ylmethylsulfanyl)acetamide
PubChem CID86780877
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC NameN-(oxolan-3-yl)-2-(pyridin-4-ylmethylsulfanyl)acetamide
SMILESO=C(CSCc1ccncc1)NC1CCOC1
InChIInChI=1S/C12H16N2O2S/c15-12(14-11-3-6-16-7-11)9-17-8-10-1-4-13-5-2-10/h1-2,4-5,11H,3,6-9H2,(H,14,15)
InChIKeyGPNQTKICMASVMX-UHFFFAOYSA-N
XLogP1.22
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(oxolan-3-yl)-2-(pyridin-4-ylmethylsulfanyl)acetamide?
The IUPAC name of N-(oxolan-3-yl)-2-(pyridin-4-ylmethylsulfanyl)acetamide (CID 86780877) is N-(oxolan-3-yl)-2-(pyridin-4-ylmethylsulfanyl)acetamide.
What is the SMILES notation for N-(oxolan-3-yl)-2-(pyridin-4-ylmethylsulfanyl)acetamide?
The canonical SMILES for N-(oxolan-3-yl)-2-(pyridin-4-ylmethylsulfanyl)acetamide is O=C(CSCc1ccncc1)NC1CCOC1.
What is the InChIKey of N-(oxolan-3-yl)-2-(pyridin-4-ylmethylsulfanyl)acetamide?
The InChIKey is GPNQTKICMASVMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c15-12(14-11-3-6-16-7-11)9-17-8-10-1-4-13-5-2-10/h1-2,4-5,11H,3,6-9H2,(H,14,15).
What are the key properties of N-(oxolan-3-yl)-2-(pyridin-4-ylmethylsulfanyl)acetamide?
N-(oxolan-3-yl)-2-(pyridin-4-ylmethylsulfanyl)acetamide has a molecular weight of 252.34 g/mol, XLogP of 1.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxolan-3-yl)-2-(pyridin-4-ylmethylsulfanyl)acetamide is sourced from PubChem (CID 86780877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).