1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl)-2-amino-2-(oxan-4-yl)ethanone

C15H26N2O2S — CID 120795256

IUPAC1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl)-2-amino-2-(oxan-4-yl)ethanone
SMILESNC(C(=O)N1CCSC2CCCCC21)C1CCOCC1
InChIInChI=1S/C15H26N2O2S/c16-14(11-5-8-19-9-6-11)15(18)17-7-10-20-13-4-2-1-3-12(13)17/h11-14H,1-10,16H2
InChIKeyKXILSRBWKJDZMH-UHFFFAOYSA-N
MW298.45 g/mol
LogP1.63
Rot. Bonds2

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

1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl)-2-amino-2-(oxan-4-yl)ethanone (PubChem CID 120795256) has the molecular formula C15H26N2O2S and a molecular weight of 298.45 g/mol. Its IUPAC name is 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl)-2-amino-2-(oxan-4-yl)ethanone.

Molecular Properties

Compound Name1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl)-2-amino-2-(oxan-4-yl)ethanone
PubChem CID120795256
Molecular FormulaC15H26N2O2S
Molecular Weight298.45 g/mol
Exact Mass298.17
IUPAC Name1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl)-2-amino-2-(oxan-4-yl)ethanone
SMILESNC(C(=O)N1CCSC2CCCCC21)C1CCOCC1
InChIInChI=1S/C15H26N2O2S/c16-14(11-5-8-19-9-6-11)15(18)17-7-10-20-13-4-2-1-3-12(13)17/h11-14H,1-10,16H2
InChIKeyKXILSRBWKJDZMH-UHFFFAOYSA-N
XLogP1.63
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.45
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl)-2-amino-2-(oxan-4-yl)ethanone?
The IUPAC name of 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl)-2-amino-2-(oxan-4-yl)ethanone (CID 120795256) is 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl)-2-amino-2-(oxan-4-yl)ethanone.
What is the SMILES notation for 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl)-2-amino-2-(oxan-4-yl)ethanone?
The canonical SMILES for 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl)-2-amino-2-(oxan-4-yl)ethanone is NC(C(=O)N1CCSC2CCCCC21)C1CCOCC1.
What is the InChIKey of 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl)-2-amino-2-(oxan-4-yl)ethanone?
The InChIKey is KXILSRBWKJDZMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O2S/c16-14(11-5-8-19-9-6-11)15(18)17-7-10-20-13-4-2-1-3-12(13)17/h11-14H,1-10,16H2.
What are the key properties of 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl)-2-amino-2-(oxan-4-yl)ethanone?
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl)-2-amino-2-(oxan-4-yl)ethanone has a molecular weight of 298.45 g/mol, XLogP of 1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl)-2-amino-2-(oxan-4-yl)ethanone is sourced from PubChem (CID 120795256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).