1-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,3-thiazol-5-yl]-N-methylethanamine

C13H21N3OS — CID 79089154

IUPAC1-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,3-thiazol-5-yl]-N-methylethanamine
SMILESCNC(C)c1cnc(C2CN3CCCC3CO2)s1
InChIInChI=1S/C13H21N3OS/c1-9(14-2)12-6-15-13(18-12)11-7-16-5-3-4-10(16)8-17-11/h6,9-11,14H,3-5,7-8H2,1-2H3
InChIKeyBOPQBHNORNNYAX-UHFFFAOYSA-N
MW267.40 g/mol
LogP1.96
Rot. Bonds3

About 1-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,3-thiazol-5-yl]-N-methylethanamine

1-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,3-thiazol-5-yl]-N-methylethanamine (PubChem CID 79089154) has the molecular formula C13H21N3OS and a molecular weight of 267.40 g/mol. Its IUPAC name is 1-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,3-thiazol-5-yl]-N-methylethanamine.

Molecular Properties

Compound Name1-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,3-thiazol-5-yl]-N-methylethanamine
PubChem CID79089154
Molecular FormulaC13H21N3OS
Molecular Weight267.40 g/mol
Exact Mass267.14
IUPAC Name1-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,3-thiazol-5-yl]-N-methylethanamine
SMILESCNC(C)c1cnc(C2CN3CCCC3CO2)s1
InChIInChI=1S/C13H21N3OS/c1-9(14-2)12-6-15-13(18-12)11-7-16-5-3-4-10(16)8-17-11/h6,9-11,14H,3-5,7-8H2,1-2H3
InChIKeyBOPQBHNORNNYAX-UHFFFAOYSA-N
XLogP1.96
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.40
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,3-thiazol-5-yl]-N-methylethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,3-thiazol-5-yl]-N-methylethanamine?
The IUPAC name of 1-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,3-thiazol-5-yl]-N-methylethanamine (CID 79089154) is 1-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,3-thiazol-5-yl]-N-methylethanamine.
What is the SMILES notation for 1-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,3-thiazol-5-yl]-N-methylethanamine?
The canonical SMILES for 1-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,3-thiazol-5-yl]-N-methylethanamine is CNC(C)c1cnc(C2CN3CCCC3CO2)s1.
What is the InChIKey of 1-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,3-thiazol-5-yl]-N-methylethanamine?
The InChIKey is BOPQBHNORNNYAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3OS/c1-9(14-2)12-6-15-13(18-12)11-7-16-5-3-4-10(16)8-17-11/h6,9-11,14H,3-5,7-8H2,1-2H3.
What are the key properties of 1-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,3-thiazol-5-yl]-N-methylethanamine?
1-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,3-thiazol-5-yl]-N-methylethanamine has a molecular weight of 267.40 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,3-thiazol-5-yl]-N-methylethanamine is sourced from PubChem (CID 79089154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).