2-(1,1-dioxo-1,4-thiazinan-3-yl)-N-pent-4-ynylacetamide

C11H18N2O3S — CID 114160164

IUPAC2-(1,1-dioxo-1,4-thiazinan-3-yl)-N-pent-4-ynylacetamide
SMILESC#CCCCNC(=O)CC1CS(=O)(=O)CCN1
InChIInChI=1S/C11H18N2O3S/c1-2-3-4-5-13-11(14)8-10-9-17(15,16)7-6-12-10/h1,10,12H,3-9H2,(H,13,14)
InChIKeyCTOOAGFLWVVYNN-UHFFFAOYSA-N
MW258.34 g/mol
LogP-0.71
Rot. Bonds5

About 2-(1,1-dioxo-1,4-thiazinan-3-yl)-N-pent-4-ynylacetamide

2-(1,1-dioxo-1,4-thiazinan-3-yl)-N-pent-4-ynylacetamide (PubChem CID 114160164) has the molecular formula C11H18N2O3S and a molecular weight of 258.34 g/mol. Its IUPAC name is 2-(1,1-dioxo-1,4-thiazinan-3-yl)-N-pent-4-ynylacetamide.

Molecular Properties

Compound Name2-(1,1-dioxo-1,4-thiazinan-3-yl)-N-pent-4-ynylacetamide
PubChem CID114160164
Molecular FormulaC11H18N2O3S
Molecular Weight258.34 g/mol
Exact Mass258.10
IUPAC Name2-(1,1-dioxo-1,4-thiazinan-3-yl)-N-pent-4-ynylacetamide
SMILESC#CCCCNC(=O)CC1CS(=O)(=O)CCN1
InChIInChI=1S/C11H18N2O3S/c1-2-3-4-5-13-11(14)8-10-9-17(15,16)7-6-12-10/h1,10,12H,3-9H2,(H,13,14)
InChIKeyCTOOAGFLWVVYNN-UHFFFAOYSA-N
XLogP-0.71
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 5-0.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(1,1-dioxo-1,4-thiazinan-3-yl)-N-pent-4-ynylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxo-1,4-thiazinan-3-yl)-N-pent-4-ynylacetamide?
The IUPAC name of 2-(1,1-dioxo-1,4-thiazinan-3-yl)-N-pent-4-ynylacetamide (CID 114160164) is 2-(1,1-dioxo-1,4-thiazinan-3-yl)-N-pent-4-ynylacetamide.
What is the SMILES notation for 2-(1,1-dioxo-1,4-thiazinan-3-yl)-N-pent-4-ynylacetamide?
The canonical SMILES for 2-(1,1-dioxo-1,4-thiazinan-3-yl)-N-pent-4-ynylacetamide is C#CCCCNC(=O)CC1CS(=O)(=O)CCN1.
What is the InChIKey of 2-(1,1-dioxo-1,4-thiazinan-3-yl)-N-pent-4-ynylacetamide?
The InChIKey is CTOOAGFLWVVYNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3S/c1-2-3-4-5-13-11(14)8-10-9-17(15,16)7-6-12-10/h1,10,12H,3-9H2,(H,13,14).
What are the key properties of 2-(1,1-dioxo-1,4-thiazinan-3-yl)-N-pent-4-ynylacetamide?
2-(1,1-dioxo-1,4-thiazinan-3-yl)-N-pent-4-ynylacetamide has a molecular weight of 258.34 g/mol, XLogP of -0.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxo-1,4-thiazinan-3-yl)-N-pent-4-ynylacetamide is sourced from PubChem (CID 114160164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).