2-(4-aminophenoxy)-1-(1,4-thiazepan-4-yl)ethanone

C13H18N2O2S — CID 61418710

IUPAC2-(4-aminophenoxy)-1-(1,4-thiazepan-4-yl)ethanone
SMILESNc1ccc(OCC(=O)N2CCCSCC2)cc1
InChIInChI=1S/C13H18N2O2S/c14-11-2-4-12(5-3-11)17-10-13(16)15-6-1-8-18-9-7-15/h2-5H,1,6-10,14H2
InChIKeyGAVDRGWWIVESKV-UHFFFAOYSA-N
MW266.37 g/mol
LogP1.61
Rot. Bonds3

About 2-(4-aminophenoxy)-1-(1,4-thiazepan-4-yl)ethanone

2-(4-aminophenoxy)-1-(1,4-thiazepan-4-yl)ethanone (PubChem CID 61418710) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is 2-(4-aminophenoxy)-1-(1,4-thiazepan-4-yl)ethanone.

Molecular Properties

Compound Name2-(4-aminophenoxy)-1-(1,4-thiazepan-4-yl)ethanone
PubChem CID61418710
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Name2-(4-aminophenoxy)-1-(1,4-thiazepan-4-yl)ethanone
SMILESNc1ccc(OCC(=O)N2CCCSCC2)cc1
InChIInChI=1S/C13H18N2O2S/c14-11-2-4-12(5-3-11)17-10-13(16)15-6-1-8-18-9-7-15/h2-5H,1,6-10,14H2
InChIKeyGAVDRGWWIVESKV-UHFFFAOYSA-N
XLogP1.61
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[4-(2-oxo-2-thiomorpholin-4-ylethoxy)phenyl]boronic acid
CID 67452037
2-(4-ethylphenoxy)-1-thiomorpholin-4-ylethanone
CID 143724139
2-(4-aminophenoxy)-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 28689718
2-[4-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenoxy]phenoxy]-1-pyrrolidin-1-ylethanone
CID 178065020
2-(4-aminophenoxy)-1-(4,4-diethylpiperidin-1-yl)ethanone
CID 63157389
N-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]thiomorpholine-4-carboxamide
CID 118776743
1-(azetidin-1-yl)-2-(4-fluorophenoxy)ethanone
CID 154828949
2-[4-(hydroxymethyl)phenoxy]-1-pyrrolidin-1-ylethanone
CID 28561501
2-(4-aminophenoxy)-1-(4-tert-butylpiperidin-1-yl)ethanone
CID 62090187
2-(4-aminophenoxy)-1-(4-prop-2-ynylpiperazin-1-yl)ethanone
CID 61114349
2-(4-aminophenoxy)-1-(1,3-dihydroisoindol-2-yl)ethanone
CID 62205697
4-[2-(azocan-1-yl)-2-oxoethoxy]benzamide
CID 8566237

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenoxy)-1-(1,4-thiazepan-4-yl)ethanone?
The IUPAC name of 2-(4-aminophenoxy)-1-(1,4-thiazepan-4-yl)ethanone (CID 61418710) is 2-(4-aminophenoxy)-1-(1,4-thiazepan-4-yl)ethanone.
What is the SMILES notation for 2-(4-aminophenoxy)-1-(1,4-thiazepan-4-yl)ethanone?
The canonical SMILES for 2-(4-aminophenoxy)-1-(1,4-thiazepan-4-yl)ethanone is Nc1ccc(OCC(=O)N2CCCSCC2)cc1.
What is the InChIKey of 2-(4-aminophenoxy)-1-(1,4-thiazepan-4-yl)ethanone?
The InChIKey is GAVDRGWWIVESKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c14-11-2-4-12(5-3-11)17-10-13(16)15-6-1-8-18-9-7-15/h2-5H,1,6-10,14H2.
What are the key properties of 2-(4-aminophenoxy)-1-(1,4-thiazepan-4-yl)ethanone?
2-(4-aminophenoxy)-1-(1,4-thiazepan-4-yl)ethanone has a molecular weight of 266.37 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenoxy)-1-(1,4-thiazepan-4-yl)ethanone is sourced from PubChem (CID 61418710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).