[1-(azepan-1-yl)-1-oxopropan-2-yl] 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate

C18H22N2O6S — CID 18280251

IUPAC[1-(azepan-1-yl)-1-oxopropan-2-yl] 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate
SMILESCC(OC(=O)CN1C(=O)c2ccccc2S1(=O)=O)C(=O)N1CCCCCC1
InChIInChI=1S/C18H22N2O6S/c1-13(17(22)19-10-6-2-3-7-11-19)26-16(21)12-20-18(23)14-8-4-5-9-15(14)27(20,24)25/h4-5,8-9,13H,2-3,6-7,10-12H2,1H3
InChIKeyLFLXOEGMOSXKRI-UHFFFAOYSA-N
MW394.45 g/mol
LogP1.17
Rot. Bonds4

About [1-(azepan-1-yl)-1-oxopropan-2-yl] 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate

[1-(azepan-1-yl)-1-oxopropan-2-yl] 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate (PubChem CID 18280251) has the molecular formula C18H22N2O6S and a molecular weight of 394.45 g/mol. Its IUPAC name is [1-(azepan-1-yl)-1-oxopropan-2-yl] 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate.

Molecular Properties

Compound Name[1-(azepan-1-yl)-1-oxopropan-2-yl] 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate
PubChem CID18280251
Molecular FormulaC18H22N2O6S
Molecular Weight394.45 g/mol
Exact Mass394.12
IUPAC Name[1-(azepan-1-yl)-1-oxopropan-2-yl] 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate
SMILESCC(OC(=O)CN1C(=O)c2ccccc2S1(=O)=O)C(=O)N1CCCCCC1
InChIInChI=1S/C18H22N2O6S/c1-13(17(22)19-10-6-2-3-7-11-19)26-16(21)12-20-18(23)14-8-4-5-9-15(14)27(20,24)25/h4-5,8-9,13H,2-3,6-7,10-12H2,1H3
InChIKeyLFLXOEGMOSXKRI-UHFFFAOYSA-N
XLogP1.17
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]oxypropanoate
CID 16617460
cyclohexyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate
CID 70382073
2-[3-(azepan-1-yl)-3-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 7600690
2-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 7382226
[1-(azepan-1-yl)-1-oxopropan-2-yl] 2-(1,1-dioxo-1,4-thiazinan-4-yl)acetate
CID 55701277
2-(2-cyclopropyl-2-oxoethyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 63902877
(1-oxo-1-piperidin-1-ylpropan-2-yl) 2-(3-aminopyrazol-1-yl)acetate
CID 62112249
2-(2-morpholin-4-yl-2-oxoethyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 736241
[(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetate
CID 8570233
2-[2-(4-methylphenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 2815176
N-[(1R)-1-cyclopropylethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 9290775
methyl (2R)-4-methyl-2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]pentanoate
CID 9290754

Frequently Asked Questions

What is the IUPAC name of [1-(azepan-1-yl)-1-oxopropan-2-yl] 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate?
The IUPAC name of [1-(azepan-1-yl)-1-oxopropan-2-yl] 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate (CID 18280251) is [1-(azepan-1-yl)-1-oxopropan-2-yl] 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate.
What is the SMILES notation for [1-(azepan-1-yl)-1-oxopropan-2-yl] 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate?
The canonical SMILES for [1-(azepan-1-yl)-1-oxopropan-2-yl] 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate is CC(OC(=O)CN1C(=O)c2ccccc2S1(=O)=O)C(=O)N1CCCCCC1.
What is the InChIKey of [1-(azepan-1-yl)-1-oxopropan-2-yl] 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate?
The InChIKey is LFLXOEGMOSXKRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O6S/c1-13(17(22)19-10-6-2-3-7-11-19)26-16(21)12-20-18(23)14-8-4-5-9-15(14)27(20,24)25/h4-5,8-9,13H,2-3,6-7,10-12H2,1H3.
What are the key properties of [1-(azepan-1-yl)-1-oxopropan-2-yl] 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate?
[1-(azepan-1-yl)-1-oxopropan-2-yl] 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate has a molecular weight of 394.45 g/mol, XLogP of 1.17, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(azepan-1-yl)-1-oxopropan-2-yl] 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate is sourced from PubChem (CID 18280251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).