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

C12H21N3OS — CID 106363574

IUPACN-(4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-yl)morpholin-4-amine
SMILESC1CCC2N=C(NN3CCOCC3)SCC2C1
InChIInChI=1S/C12H21N3OS/c1-2-4-11-10(3-1)9-17-12(13-11)14-15-5-7-16-8-6-15/h10-11H,1-9H2,(H,13,14)
InChIKeyWCHIHTJWHPKUGB-UHFFFAOYSA-N
MW255.39 g/mol
LogP1.48
Rot. Bonds1

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

N-(4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-yl)morpholin-4-amine (PubChem CID 106363574) has the molecular formula C12H21N3OS and a molecular weight of 255.39 g/mol. Its IUPAC name is N-(4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-yl)morpholin-4-amine.

Molecular Properties

Compound NameN-(4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-yl)morpholin-4-amine
PubChem CID106363574
Molecular FormulaC12H21N3OS
Molecular Weight255.39 g/mol
Exact Mass255.14
IUPAC NameN-(4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-yl)morpholin-4-amine
SMILESC1CCC2N=C(NN3CCOCC3)SCC2C1
InChIInChI=1S/C12H21N3OS/c1-2-4-11-10(3-1)9-17-12(13-11)14-15-5-7-16-8-6-15/h10-11H,1-9H2,(H,13,14)
InChIKeyWCHIHTJWHPKUGB-UHFFFAOYSA-N
XLogP1.48
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.39
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-yl)morpholin-4-amine?
The IUPAC name of N-(4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-yl)morpholin-4-amine (CID 106363574) is N-(4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-yl)morpholin-4-amine.
What is the SMILES notation for N-(4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-yl)morpholin-4-amine?
The canonical SMILES for N-(4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-yl)morpholin-4-amine is C1CCC2N=C(NN3CCOCC3)SCC2C1.
What is the InChIKey of N-(4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-yl)morpholin-4-amine?
The InChIKey is WCHIHTJWHPKUGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3OS/c1-2-4-11-10(3-1)9-17-12(13-11)14-15-5-7-16-8-6-15/h10-11H,1-9H2,(H,13,14).
What are the key properties of N-(4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-yl)morpholin-4-amine?
N-(4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-yl)morpholin-4-amine has a molecular weight of 255.39 g/mol, XLogP of 1.48, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-yl)morpholin-4-amine is sourced from PubChem (CID 106363574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).