[1-(1,1-dioxo-1,2-benzothiazol-3-yl)azepan-2-yl]methanol

C14H18N2O3S — CID 116637004

IUPAC[1-(1,1-dioxo-1,2-benzothiazol-3-yl)azepan-2-yl]methanol
SMILESO=S1(=O)N=C(N2CCCCCC2CO)c2ccccc21
InChIInChI=1S/C14H18N2O3S/c17-10-11-6-2-1-5-9-16(11)14-12-7-3-4-8-13(12)20(18,19)15-14/h3-4,7-8,11,17H,1-2,5-6,9-10H2
InChIKeyZOGGKOGIGPUIGK-UHFFFAOYSA-N
MW294.38 g/mol
LogP1.37
Rot. Bonds1

About [1-(1,1-dioxo-1,2-benzothiazol-3-yl)azepan-2-yl]methanol

[1-(1,1-dioxo-1,2-benzothiazol-3-yl)azepan-2-yl]methanol (PubChem CID 116637004) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is [1-(1,1-dioxo-1,2-benzothiazol-3-yl)azepan-2-yl]methanol.

Molecular Properties

Compound Name[1-(1,1-dioxo-1,2-benzothiazol-3-yl)azepan-2-yl]methanol
PubChem CID116637004
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Name[1-(1,1-dioxo-1,2-benzothiazol-3-yl)azepan-2-yl]methanol
SMILESO=S1(=O)N=C(N2CCCCCC2CO)c2ccccc21
InChIInChI=1S/C14H18N2O3S/c17-10-11-6-2-1-5-9-16(11)14-12-7-3-4-8-13(12)20(18,19)15-14/h3-4,7-8,11,17H,1-2,5-6,9-10H2
InChIKeyZOGGKOGIGPUIGK-UHFFFAOYSA-N
XLogP1.37
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]methyl]propan-2-amine
CID 62591808
(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-piperidin-1-ylpyrrolidine-2-carboxamide
CID 11938447
cyanomethyl (2R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-2-carboxylate
CID 11924537
[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]-(2-ethylpiperidin-1-yl)methanone
CID 47005349
[2-(cyclopentylamino)-2-oxoethyl] (2R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-2-carboxylate
CID 11924546
(2S)-N-cyclopropyl-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide
CID 11937744
(2R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(furan-2-ylmethyl)piperidine-2-carboxamide
CID 8867921
N-(2-aminoethyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide
CID 119383070
3-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-1,2-benzothiazole 1,1-dioxide
CID 133352002
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]methanone
CID 11937866
3-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]amino]propanoic acid
CID 119350913
(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(4-methylphenyl)pyrrolidine-2-carboxamide
CID 9042078

Frequently Asked Questions

What is the IUPAC name of [1-(1,1-dioxo-1,2-benzothiazol-3-yl)azepan-2-yl]methanol?
The IUPAC name of [1-(1,1-dioxo-1,2-benzothiazol-3-yl)azepan-2-yl]methanol (CID 116637004) is [1-(1,1-dioxo-1,2-benzothiazol-3-yl)azepan-2-yl]methanol.
What is the SMILES notation for [1-(1,1-dioxo-1,2-benzothiazol-3-yl)azepan-2-yl]methanol?
The canonical SMILES for [1-(1,1-dioxo-1,2-benzothiazol-3-yl)azepan-2-yl]methanol is O=S1(=O)N=C(N2CCCCCC2CO)c2ccccc21.
What is the InChIKey of [1-(1,1-dioxo-1,2-benzothiazol-3-yl)azepan-2-yl]methanol?
The InChIKey is ZOGGKOGIGPUIGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S/c17-10-11-6-2-1-5-9-16(11)14-12-7-3-4-8-13(12)20(18,19)15-14/h3-4,7-8,11,17H,1-2,5-6,9-10H2.
What are the key properties of [1-(1,1-dioxo-1,2-benzothiazol-3-yl)azepan-2-yl]methanol?
[1-(1,1-dioxo-1,2-benzothiazol-3-yl)azepan-2-yl]methanol has a molecular weight of 294.38 g/mol, XLogP of 1.37, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,1-dioxo-1,2-benzothiazol-3-yl)azepan-2-yl]methanol is sourced from PubChem (CID 116637004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).