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

C14H26N2OS — CID 106363362

IUPACN-(1-methoxypentan-2-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine
SMILESCCCC(COC)NC1=NC2CCCCC2CS1
InChIInChI=1S/C14H26N2OS/c1-3-6-12(9-17-2)15-14-16-13-8-5-4-7-11(13)10-18-14/h11-13H,3-10H2,1-2H3,(H,15,16)
InChIKeyZQPQITIHSHJEFD-UHFFFAOYSA-N
MW270.44 g/mol
LogP3.05
Rot. Bonds5

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

N-(1-methoxypentan-2-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine (PubChem CID 106363362) has the molecular formula C14H26N2OS and a molecular weight of 270.44 g/mol. Its IUPAC name is N-(1-methoxypentan-2-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine.

Molecular Properties

Compound NameN-(1-methoxypentan-2-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine
PubChem CID106363362
Molecular FormulaC14H26N2OS
Molecular Weight270.44 g/mol
Exact Mass270.18
IUPAC NameN-(1-methoxypentan-2-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine
SMILESCCCC(COC)NC1=NC2CCCCC2CS1
InChIInChI=1S/C14H26N2OS/c1-3-6-12(9-17-2)15-14-16-13-8-5-4-7-11(13)10-18-14/h11-13H,3-10H2,1-2H3,(H,15,16)
InChIKeyZQPQITIHSHJEFD-UHFFFAOYSA-N
XLogP3.05
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.44
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1-methoxypentan-2-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine?
The IUPAC name of N-(1-methoxypentan-2-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine (CID 106363362) is N-(1-methoxypentan-2-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine.
What is the SMILES notation for N-(1-methoxypentan-2-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine?
The canonical SMILES for N-(1-methoxypentan-2-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine is CCCC(COC)NC1=NC2CCCCC2CS1.
What is the InChIKey of N-(1-methoxypentan-2-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine?
The InChIKey is ZQPQITIHSHJEFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2OS/c1-3-6-12(9-17-2)15-14-16-13-8-5-4-7-11(13)10-18-14/h11-13H,3-10H2,1-2H3,(H,15,16).
What are the key properties of N-(1-methoxypentan-2-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine?
N-(1-methoxypentan-2-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine has a molecular weight of 270.44 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methoxypentan-2-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine is sourced from PubChem (CID 106363362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).