(1,1-dioxo-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl)-pyrrolidin-2-ylmethanone

C13H22N2O3S — CID 119324532

IUPAC(1,1-dioxo-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl)-pyrrolidin-2-ylmethanone
SMILESO=C(C1CCCN1)N1CCS(=O)(=O)C2CCCCC21
InChIInChI=1S/C13H22N2O3S/c16-13(10-4-3-7-14-10)15-8-9-19(17,18)12-6-2-1-5-11(12)15/h10-12,14H,1-9H2
InChIKeyAFNUNHREEYUGLK-UHFFFAOYSA-N
MW286.40 g/mol
LogP0.31
Rot. Bonds1

About (1,1-dioxo-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl)-pyrrolidin-2-ylmethanone

(1,1-dioxo-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl)-pyrrolidin-2-ylmethanone (PubChem CID 119324532) has the molecular formula C13H22N2O3S and a molecular weight of 286.40 g/mol. Its IUPAC name is (1,1-dioxo-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl)-pyrrolidin-2-ylmethanone.

Molecular Properties

Compound Name(1,1-dioxo-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl)-pyrrolidin-2-ylmethanone
PubChem CID119324532
Molecular FormulaC13H22N2O3S
Molecular Weight286.40 g/mol
Exact Mass286.14
IUPAC Name(1,1-dioxo-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl)-pyrrolidin-2-ylmethanone
SMILESO=C(C1CCCN1)N1CCS(=O)(=O)C2CCCCC21
InChIInChI=1S/C13H22N2O3S/c16-13(10-4-3-7-14-10)15-8-9-19(17,18)12-6-2-1-5-11(12)15/h10-12,14H,1-9H2
InChIKeyAFNUNHREEYUGLK-UHFFFAOYSA-N
XLogP0.31
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1,1-dioxo-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl)-pyrrolidin-2-ylmethanone with MolForge

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Related Compounds

2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl(pyrrolidin-2-yl)methanone
CID 60793290
azepan-2-yl-(2-cyclopentylpyrrolidin-1-yl)methanone
CID 64569542
1-(pyrrolidine-2-carbonyl)piperidine-2-carboxylic acid
CID 61157904
1-[(2S)-pyrrolidine-2-carbonyl]piperidine-2-carboxylic acid
CID 61158281
(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-[(2S)-piperidin-2-yl]methanone
CID 104913359
(2-arsanylcarbonylpyrrolidin-1-yl)-pyrrolidin-2-ylmethanone
CID 173334366
[(2S)-2-arsanylcarbonylpyrrolidin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone
CID 173334367
1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 61158797
(2R)-1-(piperidine-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 78923169
(2R)-1-[(2R)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 132526338
6-azabicyclo[3.2.0]heptan-6-yl(pyrrolidin-2-yl)methanone;hydrochloride
CID 130677988
(1,1-dioxo-1,4-thiazinan-4-yl)-[(2R)-piperidin-2-yl]methanone;hydrochloride
CID 119772982

Frequently Asked Questions

What is the IUPAC name of (1,1-dioxo-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl)-pyrrolidin-2-ylmethanone?
The IUPAC name of (1,1-dioxo-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl)-pyrrolidin-2-ylmethanone (CID 119324532) is (1,1-dioxo-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl)-pyrrolidin-2-ylmethanone.
What is the SMILES notation for (1,1-dioxo-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl)-pyrrolidin-2-ylmethanone?
The canonical SMILES for (1,1-dioxo-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl)-pyrrolidin-2-ylmethanone is O=C(C1CCCN1)N1CCS(=O)(=O)C2CCCCC21.
What is the InChIKey of (1,1-dioxo-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl)-pyrrolidin-2-ylmethanone?
The InChIKey is AFNUNHREEYUGLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3S/c16-13(10-4-3-7-14-10)15-8-9-19(17,18)12-6-2-1-5-11(12)15/h10-12,14H,1-9H2.
What are the key properties of (1,1-dioxo-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl)-pyrrolidin-2-ylmethanone?
(1,1-dioxo-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl)-pyrrolidin-2-ylmethanone has a molecular weight of 286.40 g/mol, XLogP of 0.31, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxo-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl)-pyrrolidin-2-ylmethanone is sourced from PubChem (CID 119324532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).