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

C15H25N3OS — CID 62448600

IUPACN-[[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-1,3-thiazol-2-yl]methyl]ethanamine
SMILESCCNCc1nc(CN2CCOC3CCCCC32)cs1
InChIInChI=1S/C15H25N3OS/c1-2-16-9-15-17-12(11-20-15)10-18-7-8-19-14-6-4-3-5-13(14)18/h11,13-14,16H,2-10H2,1H3
InChIKeyWUJGQASJEWKVLY-UHFFFAOYSA-N
MW295.45 g/mol
LogP2.40
Rot. Bonds5

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

N-[[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-1,3-thiazol-2-yl]methyl]ethanamine (PubChem CID 62448600) has the molecular formula C15H25N3OS and a molecular weight of 295.45 g/mol. Its IUPAC name is N-[[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-1,3-thiazol-2-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-1,3-thiazol-2-yl]methyl]ethanamine
PubChem CID62448600
Molecular FormulaC15H25N3OS
Molecular Weight295.45 g/mol
Exact Mass295.17
IUPAC NameN-[[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-1,3-thiazol-2-yl]methyl]ethanamine
SMILESCCNCc1nc(CN2CCOC3CCCCC32)cs1
InChIInChI=1S/C15H25N3OS/c1-2-16-9-15-17-12(11-20-15)10-18-7-8-19-14-6-4-3-5-13(14)18/h11,13-14,16H,2-10H2,1H3
InChIKeyWUJGQASJEWKVLY-UHFFFAOYSA-N
XLogP2.40
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-1,3-thiazol-2-yl]methyl]ethanamine?
The IUPAC name of N-[[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-1,3-thiazol-2-yl]methyl]ethanamine (CID 62448600) is N-[[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-1,3-thiazol-2-yl]methyl]ethanamine.
What is the SMILES notation for N-[[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-1,3-thiazol-2-yl]methyl]ethanamine?
The canonical SMILES for N-[[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-1,3-thiazol-2-yl]methyl]ethanamine is CCNCc1nc(CN2CCOC3CCCCC32)cs1.
What is the InChIKey of N-[[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-1,3-thiazol-2-yl]methyl]ethanamine?
The InChIKey is WUJGQASJEWKVLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3OS/c1-2-16-9-15-17-12(11-20-15)10-18-7-8-19-14-6-4-3-5-13(14)18/h11,13-14,16H,2-10H2,1H3.
What are the key properties of N-[[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-1,3-thiazol-2-yl]methyl]ethanamine?
N-[[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-1,3-thiazol-2-yl]methyl]ethanamine has a molecular weight of 295.45 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-1,3-thiazol-2-yl]methyl]ethanamine is sourced from PubChem (CID 62448600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).