2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl-(4-hydroxypyrrolidin-2-yl)methanone

C13H22N2O2S — CID 119807396

IUPAC2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl-(4-hydroxypyrrolidin-2-yl)methanone
SMILESO=C(C1CC(O)CN1)N1CCSC2CCCCC21
InChIInChI=1S/C13H22N2O2S/c16-9-7-10(14-8-9)13(17)15-5-6-18-12-4-2-1-3-11(12)15/h9-12,14,16H,1-8H2
InChIKeyFQBADZUGSXEVQY-UHFFFAOYSA-N
MW270.40 g/mol
LogP0.60
Rot. Bonds1

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

2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl-(4-hydroxypyrrolidin-2-yl)methanone (PubChem CID 119807396) has the molecular formula C13H22N2O2S and a molecular weight of 270.40 g/mol. Its IUPAC name is 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl-(4-hydroxypyrrolidin-2-yl)methanone.

Molecular Properties

Compound Name2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl-(4-hydroxypyrrolidin-2-yl)methanone
PubChem CID119807396
Molecular FormulaC13H22N2O2S
Molecular Weight270.40 g/mol
Exact Mass270.14
IUPAC Name2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl-(4-hydroxypyrrolidin-2-yl)methanone
SMILESO=C(C1CC(O)CN1)N1CCSC2CCCCC21
InChIInChI=1S/C13H22N2O2S/c16-9-7-10(14-8-9)13(17)15-5-6-18-12-4-2-1-3-11(12)15/h9-12,14,16H,1-8H2
InChIKeyFQBADZUGSXEVQY-UHFFFAOYSA-N
XLogP0.60
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl-(4-hydroxypyrrolidin-2-yl)methanone?
The IUPAC name of 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl-(4-hydroxypyrrolidin-2-yl)methanone (CID 119807396) is 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl-(4-hydroxypyrrolidin-2-yl)methanone.
What is the SMILES notation for 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl-(4-hydroxypyrrolidin-2-yl)methanone?
The canonical SMILES for 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl-(4-hydroxypyrrolidin-2-yl)methanone is O=C(C1CC(O)CN1)N1CCSC2CCCCC21.
What is the InChIKey of 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl-(4-hydroxypyrrolidin-2-yl)methanone?
The InChIKey is FQBADZUGSXEVQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2S/c16-9-7-10(14-8-9)13(17)15-5-6-18-12-4-2-1-3-11(12)15/h9-12,14,16H,1-8H2.
What are the key properties of 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl-(4-hydroxypyrrolidin-2-yl)methanone?
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl-(4-hydroxypyrrolidin-2-yl)methanone has a molecular weight of 270.40 g/mol, XLogP of 0.60, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl-(4-hydroxypyrrolidin-2-yl)methanone is sourced from PubChem (CID 119807396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).