[1-(azepan-1-yl)-1-oxopropan-2-yl] 2-(1,1-dioxo-1,4-thiazinan-4-yl)acetate

C15H26N2O5S — CID 55701277

IUPAC[1-(azepan-1-yl)-1-oxopropan-2-yl] 2-(1,1-dioxo-1,4-thiazinan-4-yl)acetate
SMILESCC(OC(=O)CN1CCS(=O)(=O)CC1)C(=O)N1CCCCCC1
InChIInChI=1S/C15H26N2O5S/c1-13(15(19)17-6-4-2-3-5-7-17)22-14(18)12-16-8-10-23(20,21)11-9-16/h13H,2-12H2,1H3
InChIKeyQJNNPKXXXOSQQF-UHFFFAOYSA-N
MW346.45 g/mol
LogP0.05
Rot. Bonds4

About [1-(azepan-1-yl)-1-oxopropan-2-yl] 2-(1,1-dioxo-1,4-thiazinan-4-yl)acetate

[1-(azepan-1-yl)-1-oxopropan-2-yl] 2-(1,1-dioxo-1,4-thiazinan-4-yl)acetate (PubChem CID 55701277) has the molecular formula C15H26N2O5S and a molecular weight of 346.45 g/mol. Its IUPAC name is [1-(azepan-1-yl)-1-oxopropan-2-yl] 2-(1,1-dioxo-1,4-thiazinan-4-yl)acetate.

Molecular Properties

Compound Name[1-(azepan-1-yl)-1-oxopropan-2-yl] 2-(1,1-dioxo-1,4-thiazinan-4-yl)acetate
PubChem CID55701277
Molecular FormulaC15H26N2O5S
Molecular Weight346.45 g/mol
Exact Mass346.16
IUPAC Name[1-(azepan-1-yl)-1-oxopropan-2-yl] 2-(1,1-dioxo-1,4-thiazinan-4-yl)acetate
SMILESCC(OC(=O)CN1CCS(=O)(=O)CC1)C(=O)N1CCCCCC1
InChIInChI=1S/C15H26N2O5S/c1-13(15(19)17-6-4-2-3-5-7-17)22-14(18)12-16-8-10-23(20,21)11-9-16/h13H,2-12H2,1H3
InChIKeyQJNNPKXXXOSQQF-UHFFFAOYSA-N
XLogP0.05
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 50.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [1-(azepan-1-yl)-1-oxopropan-2-yl] 2-(1,1-dioxo-1,4-thiazinan-4-yl)acetate with MolForge

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Related Compounds

propan-2-yl 2-piperidin-1-ylacetate
CID 44791468
[1-(azepan-1-yl)-1-oxopropan-2-yl] 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate
CID 18280251
(1-oxo-1-piperidin-1-ylpropan-2-yl) 2-(3-amino-1,2,4-triazol-1-yl)acetate
CID 61315506
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] acetate
CID 168848786
(1-methylcyclohexyl) 2-(1,1-dioxo-1,4-thiazinan-4-yl)acetate
CID 58283076
1-(azepan-1-yl)-2-methylpropan-1-one;1-(azetidin-1-yl)-2-methylpropan-1-one;1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylpropan-1-one;1-(4-ethylpiperazin-1-yl)-2-methylpropan-1-one;tris(2-methyl-1-piperidin-1-ylpropan-1-one);2-methyl-1-pyrrolidin-1-ylpropan-1-one
CID 160929115
(1-oxo-1-piperidin-1-ylpropan-2-yl) 2-(3-aminopyrazol-1-yl)acetate
CID 62112249
(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 2-(4-aminopyrazol-1-yl)acetate
CID 61315416
propan-2-yl 2-(aziridin-1-yl)acetate
CID 59745119
[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 8852272
(2R)-1-(azocan-1-yl)-2-hydroxypropan-1-one
CID 130736139
(2R)-2-hydroxy-1-piperidin-1-ylpropan-1-one
CID 91806212

Frequently Asked Questions

What is the IUPAC name of [1-(azepan-1-yl)-1-oxopropan-2-yl] 2-(1,1-dioxo-1,4-thiazinan-4-yl)acetate?
The IUPAC name of [1-(azepan-1-yl)-1-oxopropan-2-yl] 2-(1,1-dioxo-1,4-thiazinan-4-yl)acetate (CID 55701277) is [1-(azepan-1-yl)-1-oxopropan-2-yl] 2-(1,1-dioxo-1,4-thiazinan-4-yl)acetate.
What is the SMILES notation for [1-(azepan-1-yl)-1-oxopropan-2-yl] 2-(1,1-dioxo-1,4-thiazinan-4-yl)acetate?
The canonical SMILES for [1-(azepan-1-yl)-1-oxopropan-2-yl] 2-(1,1-dioxo-1,4-thiazinan-4-yl)acetate is CC(OC(=O)CN1CCS(=O)(=O)CC1)C(=O)N1CCCCCC1.
What is the InChIKey of [1-(azepan-1-yl)-1-oxopropan-2-yl] 2-(1,1-dioxo-1,4-thiazinan-4-yl)acetate?
The InChIKey is QJNNPKXXXOSQQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O5S/c1-13(15(19)17-6-4-2-3-5-7-17)22-14(18)12-16-8-10-23(20,21)11-9-16/h13H,2-12H2,1H3.
What are the key properties of [1-(azepan-1-yl)-1-oxopropan-2-yl] 2-(1,1-dioxo-1,4-thiazinan-4-yl)acetate?
[1-(azepan-1-yl)-1-oxopropan-2-yl] 2-(1,1-dioxo-1,4-thiazinan-4-yl)acetate has a molecular weight of 346.45 g/mol, XLogP of 0.05, 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-dioxo-1,4-thiazinan-4-yl)acetate is sourced from PubChem (CID 55701277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).