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

C15H25N3OS — CID 62768631

IUPACN-[[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-methyl-1,3-thiazol-5-yl]methyl]ethanamine
SMILESCCNCc1sc(N2CCOC3CCCCC32)nc1C
InChIInChI=1S/C15H25N3OS/c1-3-16-10-14-11(2)17-15(20-14)18-8-9-19-13-7-5-4-6-12(13)18/h12-13,16H,3-10H2,1-2H3
InChIKeyHWMWZNUDXOUOCD-UHFFFAOYSA-N
MW295.45 g/mol
LogP2.71
Rot. Bonds4

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

N-[[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-methyl-1,3-thiazol-5-yl]methyl]ethanamine (PubChem CID 62768631) has the molecular formula C15H25N3OS and a molecular weight of 295.45 g/mol. Its IUPAC name is N-[[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-methyl-1,3-thiazol-5-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-methyl-1,3-thiazol-5-yl]methyl]ethanamine
PubChem CID62768631
Molecular FormulaC15H25N3OS
Molecular Weight295.45 g/mol
Exact Mass295.17
IUPAC NameN-[[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-methyl-1,3-thiazol-5-yl]methyl]ethanamine
SMILESCCNCc1sc(N2CCOC3CCCCC32)nc1C
InChIInChI=1S/C15H25N3OS/c1-3-16-10-14-11(2)17-15(20-14)18-8-9-19-13-7-5-4-6-12(13)18/h12-13,16H,3-10H2,1-2H3
InChIKeyHWMWZNUDXOUOCD-UHFFFAOYSA-N
XLogP2.71
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-methyl-1,3-thiazol-5-yl]methyl]ethanamine?
The IUPAC name of N-[[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-methyl-1,3-thiazol-5-yl]methyl]ethanamine (CID 62768631) is N-[[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-methyl-1,3-thiazol-5-yl]methyl]ethanamine.
What is the SMILES notation for N-[[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-methyl-1,3-thiazol-5-yl]methyl]ethanamine?
The canonical SMILES for N-[[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-methyl-1,3-thiazol-5-yl]methyl]ethanamine is CCNCc1sc(N2CCOC3CCCCC32)nc1C.
What is the InChIKey of N-[[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-methyl-1,3-thiazol-5-yl]methyl]ethanamine?
The InChIKey is HWMWZNUDXOUOCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3OS/c1-3-16-10-14-11(2)17-15(20-14)18-8-9-19-13-7-5-4-6-12(13)18/h12-13,16H,3-10H2,1-2H3.
What are the key properties of N-[[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-methyl-1,3-thiazol-5-yl]methyl]ethanamine?
N-[[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-methyl-1,3-thiazol-5-yl]methyl]ethanamine has a molecular weight of 295.45 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-methyl-1,3-thiazol-5-yl]methyl]ethanamine is sourced from PubChem (CID 62768631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).