2-[2-oxo-2-(1,4-thiazepan-4-yl)ethoxy]benzonitrile

C14H16N2O2S — CID 56813489

IUPAC2-[2-oxo-2-(1,4-thiazepan-4-yl)ethoxy]benzonitrile
SMILESN#Cc1ccccc1OCC(=O)N1CCCSCC1
InChIInChI=1S/C14H16N2O2S/c15-10-12-4-1-2-5-13(12)18-11-14(17)16-6-3-8-19-9-7-16/h1-2,4-5H,3,6-9,11H2
InChIKeyMYWCZJWQCNZIHE-UHFFFAOYSA-N
MW276.36 g/mol
LogP1.90
Rot. Bonds3

About 2-[2-oxo-2-(1,4-thiazepan-4-yl)ethoxy]benzonitrile

2-[2-oxo-2-(1,4-thiazepan-4-yl)ethoxy]benzonitrile (PubChem CID 56813489) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is 2-[2-oxo-2-(1,4-thiazepan-4-yl)ethoxy]benzonitrile.

Molecular Properties

Compound Name2-[2-oxo-2-(1,4-thiazepan-4-yl)ethoxy]benzonitrile
PubChem CID56813489
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Name2-[2-oxo-2-(1,4-thiazepan-4-yl)ethoxy]benzonitrile
SMILESN#Cc1ccccc1OCC(=O)N1CCCSCC1
InChIInChI=1S/C14H16N2O2S/c15-10-12-4-1-2-5-13(12)18-11-14(17)16-6-3-8-19-9-7-16/h1-2,4-5H,3,6-9,11H2
InChIKeyMYWCZJWQCNZIHE-UHFFFAOYSA-N
XLogP1.90
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-oxo-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]ethoxy]benzonitrile
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2-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]benzonitrile
CID 2707510
2-[2-oxo-2-(3-oxo-1,4-diazepan-1-yl)ethoxy]benzonitrile
CID 62896297
2-[2-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]-2-oxoethoxy]benzonitrile
CID 38607341
2-[2-oxo-2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]ethoxy]benzonitrile
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2-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethoxy]benzonitrile
CID 2634554
2-[2-oxo-2-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethoxy]benzonitrile
CID 4885426
2-[2-(3-methoxypyrrolidin-1-yl)-2-oxoethoxy]benzonitrile
CID 103533289
2-[2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-2-oxoethoxy]benzonitrile
CID 115746379
2-[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethoxy]benzonitrile
CID 27825590
2-[2-(2,2-dimethylmorpholin-4-yl)-2-oxoethoxy]benzonitrile
CID 35026256
2-(4-aminophenoxy)-1-(1,4-thiazepan-4-yl)ethanone
CID 61418710

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-(1,4-thiazepan-4-yl)ethoxy]benzonitrile?
The IUPAC name of 2-[2-oxo-2-(1,4-thiazepan-4-yl)ethoxy]benzonitrile (CID 56813489) is 2-[2-oxo-2-(1,4-thiazepan-4-yl)ethoxy]benzonitrile.
What is the SMILES notation for 2-[2-oxo-2-(1,4-thiazepan-4-yl)ethoxy]benzonitrile?
The canonical SMILES for 2-[2-oxo-2-(1,4-thiazepan-4-yl)ethoxy]benzonitrile is N#Cc1ccccc1OCC(=O)N1CCCSCC1.
What is the InChIKey of 2-[2-oxo-2-(1,4-thiazepan-4-yl)ethoxy]benzonitrile?
The InChIKey is MYWCZJWQCNZIHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c15-10-12-4-1-2-5-13(12)18-11-14(17)16-6-3-8-19-9-7-16/h1-2,4-5H,3,6-9,11H2.
What are the key properties of 2-[2-oxo-2-(1,4-thiazepan-4-yl)ethoxy]benzonitrile?
2-[2-oxo-2-(1,4-thiazepan-4-yl)ethoxy]benzonitrile has a molecular weight of 276.36 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-(1,4-thiazepan-4-yl)ethoxy]benzonitrile is sourced from PubChem (CID 56813489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).