[2-oxo-2-(pentylamino)ethyl] 2-(1,1-dioxo-1,4-thiazinan-4-yl)acetate

C13H24N2O5S — CID 55998436

IUPAC[2-oxo-2-(pentylamino)ethyl] 2-(1,1-dioxo-1,4-thiazinan-4-yl)acetate
SMILESCCCCCNC(=O)COC(=O)CN1CCS(=O)(=O)CC1
InChIInChI=1S/C13H24N2O5S/c1-2-3-4-5-14-12(16)11-20-13(17)10-15-6-8-21(18,19)9-7-15/h2-11H2,1H3,(H,14,16)
InChIKeyBRUNUQLGGJNTFX-UHFFFAOYSA-N
MW320.41 g/mol
LogP-0.43
Rot. Bonds8

About [2-oxo-2-(pentylamino)ethyl] 2-(1,1-dioxo-1,4-thiazinan-4-yl)acetate

[2-oxo-2-(pentylamino)ethyl] 2-(1,1-dioxo-1,4-thiazinan-4-yl)acetate (PubChem CID 55998436) has the molecular formula C13H24N2O5S and a molecular weight of 320.41 g/mol. Its IUPAC name is [2-oxo-2-(pentylamino)ethyl] 2-(1,1-dioxo-1,4-thiazinan-4-yl)acetate.

Molecular Properties

Compound Name[2-oxo-2-(pentylamino)ethyl] 2-(1,1-dioxo-1,4-thiazinan-4-yl)acetate
PubChem CID55998436
Molecular FormulaC13H24N2O5S
Molecular Weight320.41 g/mol
Exact Mass320.14
IUPAC Name[2-oxo-2-(pentylamino)ethyl] 2-(1,1-dioxo-1,4-thiazinan-4-yl)acetate
SMILESCCCCCNC(=O)COC(=O)CN1CCS(=O)(=O)CC1
InChIInChI=1S/C13H24N2O5S/c1-2-3-4-5-14-12(16)11-20-13(17)10-15-6-8-21(18,19)9-7-15/h2-11H2,1H3,(H,14,16)
InChIKeyBRUNUQLGGJNTFX-UHFFFAOYSA-N
XLogP-0.43
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 5-0.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-dodecyl-2-pyrrolidin-1-ylacetamide
CID 11971610
2-(azepan-1-yl)-N-pentylacetamide
CID 109006030
2-(4-ethylpiperazin-1-yl)-N-pentylacetamide
CID 108995511
[2-oxo-2-(pentadecylamino)ethyl] acetate
CID 11088732
N-dodecyl-2-piperidin-1-ylacetamide
CID 3064220
N-ethyl-4-[2-oxo-2-(pentylamino)ethyl]piperazine-1-carboxamide
CID 78827366
N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]propanamide
CID 90276982
2-(4-methylpiperidin-1-yl)-N-pentylacetamide
CID 108993711
[2-[[(Z)-octadec-9-enyl]amino]-2-oxoethyl] 2-hydroxyacetate
CID 87207736
N-butyl-2-pyrrolidin-1-ylacetamide
CID 110687965
N-heptyl-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide
CID 22272726
2-methoxy-N-nonylacetamide
CID 86922058

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(pentylamino)ethyl] 2-(1,1-dioxo-1,4-thiazinan-4-yl)acetate?
The IUPAC name of [2-oxo-2-(pentylamino)ethyl] 2-(1,1-dioxo-1,4-thiazinan-4-yl)acetate (CID 55998436) is [2-oxo-2-(pentylamino)ethyl] 2-(1,1-dioxo-1,4-thiazinan-4-yl)acetate.
What is the SMILES notation for [2-oxo-2-(pentylamino)ethyl] 2-(1,1-dioxo-1,4-thiazinan-4-yl)acetate?
The canonical SMILES for [2-oxo-2-(pentylamino)ethyl] 2-(1,1-dioxo-1,4-thiazinan-4-yl)acetate is CCCCCNC(=O)COC(=O)CN1CCS(=O)(=O)CC1.
What is the InChIKey of [2-oxo-2-(pentylamino)ethyl] 2-(1,1-dioxo-1,4-thiazinan-4-yl)acetate?
The InChIKey is BRUNUQLGGJNTFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O5S/c1-2-3-4-5-14-12(16)11-20-13(17)10-15-6-8-21(18,19)9-7-15/h2-11H2,1H3,(H,14,16).
What are the key properties of [2-oxo-2-(pentylamino)ethyl] 2-(1,1-dioxo-1,4-thiazinan-4-yl)acetate?
[2-oxo-2-(pentylamino)ethyl] 2-(1,1-dioxo-1,4-thiazinan-4-yl)acetate has a molecular weight of 320.41 g/mol, XLogP of -0.43, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(pentylamino)ethyl] 2-(1,1-dioxo-1,4-thiazinan-4-yl)acetate is sourced from PubChem (CID 55998436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).