N-(oxan-3-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine

C13H22N2OS — CID 114178973

IUPACN-(oxan-3-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine
SMILESC1COCC(NC2=NC3CCCCC3CS2)C1
InChIInChI=1S/C13H22N2OS/c1-2-6-12-10(4-1)9-17-13(15-12)14-11-5-3-7-16-8-11/h10-12H,1-9H2,(H,14,15)
InChIKeyFQZDABRVBLULFF-UHFFFAOYSA-N
MW254.40 g/mol
LogP2.42
Rot. Bonds1

About N-(oxan-3-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine

N-(oxan-3-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine (PubChem CID 114178973) has the molecular formula C13H22N2OS and a molecular weight of 254.40 g/mol. Its IUPAC name is N-(oxan-3-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine.

Molecular Properties

Compound NameN-(oxan-3-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine
PubChem CID114178973
Molecular FormulaC13H22N2OS
Molecular Weight254.40 g/mol
Exact Mass254.15
IUPAC NameN-(oxan-3-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine
SMILESC1COCC(NC2=NC3CCCCC3CS2)C1
InChIInChI=1S/C13H22N2OS/c1-2-6-12-10(4-1)9-17-13(15-12)14-11-5-3-7-16-8-11/h10-12H,1-9H2,(H,14,15)
InChIKeyFQZDABRVBLULFF-UHFFFAOYSA-N
XLogP2.42
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(oxan-3-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine 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 N-(oxan-3-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine?
The IUPAC name of N-(oxan-3-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine (CID 114178973) is N-(oxan-3-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine.
What is the SMILES notation for N-(oxan-3-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine?
The canonical SMILES for N-(oxan-3-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine is C1COCC(NC2=NC3CCCCC3CS2)C1.
What is the InChIKey of N-(oxan-3-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine?
The InChIKey is FQZDABRVBLULFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2OS/c1-2-6-12-10(4-1)9-17-13(15-12)14-11-5-3-7-16-8-11/h10-12H,1-9H2,(H,14,15).
What are the key properties of N-(oxan-3-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine?
N-(oxan-3-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine has a molecular weight of 254.40 g/mol, XLogP of 2.42, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxan-3-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine is sourced from PubChem (CID 114178973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).