5-[(6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)methyl]-1,3-thiazol-2-amine

C13H21N3O2S — CID 120901836

IUPAC5-[(6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)methyl]-1,3-thiazol-2-amine
SMILESCOC1CCC2OCCN(Cc3cnc(N)s3)C2C1
InChIInChI=1S/C13H21N3O2S/c1-17-9-2-3-12-11(6-9)16(4-5-18-12)8-10-7-15-13(14)19-10/h7,9,11-12H,2-6,8H2,1H3,(H2,14,15)
InChIKeyUSGQTTUMOZWMMX-UHFFFAOYSA-N
MW283.40 g/mol
LogP1.49
Rot. Bonds3

About 5-[(6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)methyl]-1,3-thiazol-2-amine

5-[(6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)methyl]-1,3-thiazol-2-amine (PubChem CID 120901836) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is 5-[(6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)methyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name5-[(6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)methyl]-1,3-thiazol-2-amine
PubChem CID120901836
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC Name5-[(6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)methyl]-1,3-thiazol-2-amine
SMILESCOC1CCC2OCCN(Cc3cnc(N)s3)C2C1
InChIInChI=1S/C13H21N3O2S/c1-17-9-2-3-12-11(6-9)16(4-5-18-12)8-10-7-15-13(14)19-10/h7,9,11-12H,2-6,8H2,1H3,(H2,14,15)
InChIKeyUSGQTTUMOZWMMX-UHFFFAOYSA-N
XLogP1.49
TPSA60.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[(6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)methyl]-1,3-thiazol-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)methyl]-1,3-thiazol-2-amine?
The IUPAC name of 5-[(6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)methyl]-1,3-thiazol-2-amine (CID 120901836) is 5-[(6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)methyl]-1,3-thiazol-2-amine.
What is the SMILES notation for 5-[(6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)methyl]-1,3-thiazol-2-amine?
The canonical SMILES for 5-[(6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)methyl]-1,3-thiazol-2-amine is COC1CCC2OCCN(Cc3cnc(N)s3)C2C1.
What is the InChIKey of 5-[(6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)methyl]-1,3-thiazol-2-amine?
The InChIKey is USGQTTUMOZWMMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S/c1-17-9-2-3-12-11(6-9)16(4-5-18-12)8-10-7-15-13(14)19-10/h7,9,11-12H,2-6,8H2,1H3,(H2,14,15).
What are the key properties of 5-[(6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)methyl]-1,3-thiazol-2-amine?
5-[(6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)methyl]-1,3-thiazol-2-amine has a molecular weight of 283.40 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)methyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 120901836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).