N'-[[(3R,9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-3-yl]methyl]thiomorpholine-4-carboximidamide

C14H26N4OS — CID 99850713

IUPACN'-[[(3R,9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-3-yl]methyl]thiomorpholine-4-carboximidamide
SMILESN/C(=N\C[C@H]1CN2CCCC[C@@H]2CO1)N1CCSCC1
InChIInChI=1S/C14H26N4OS/c15-14(17-5-7-20-8-6-17)16-9-13-10-18-4-2-1-3-12(18)11-19-13/h12-13H,1-11H2,(H2,15,16)/t12-,13+/m1/s1
InChIKeyXPFQJYXEQXJPDH-OLZOCXBDSA-N
MW298.46 g/mol
LogP0.60
Rot. Bonds2

About N'-[[(3R,9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-3-yl]methyl]thiomorpholine-4-carboximidamide

N'-[[(3R,9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-3-yl]methyl]thiomorpholine-4-carboximidamide (PubChem CID 99850713) has the molecular formula C14H26N4OS and a molecular weight of 298.46 g/mol. Its IUPAC name is N'-[[(3R,9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-3-yl]methyl]thiomorpholine-4-carboximidamide.

Molecular Properties

Compound NameN'-[[(3R,9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-3-yl]methyl]thiomorpholine-4-carboximidamide
PubChem CID99850713
Molecular FormulaC14H26N4OS
Molecular Weight298.46 g/mol
Exact Mass298.18
IUPAC NameN'-[[(3R,9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-3-yl]methyl]thiomorpholine-4-carboximidamide
SMILESN/C(=N\C[C@H]1CN2CCCC[C@@H]2CO1)N1CCSCC1
InChIInChI=1S/C14H26N4OS/c15-14(17-5-7-20-8-6-17)16-9-13-10-18-4-2-1-3-12(18)11-19-13/h12-13H,1-11H2,(H2,15,16)/t12-,13+/m1/s1
InChIKeyXPFQJYXEQXJPDH-OLZOCXBDSA-N
XLogP0.60
TPSA54.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.46
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(3R)-N'-[[(3S,9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-3-yl]methyl]-3-methylpiperidine-1-carboximidamide
CID 97101612
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)guanidine
CID 78919933
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-aminoguanidine
CID 79072405
N'-[2-(oxan-2-yl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 110018690
N'-[(1-methylpiperidin-3-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 111802041
(3S,8aS)-3-(azidomethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine
CID 141182899
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-(1-cyclopentylpyrrolidin-3-yl)-3-ethylguanidine
CID 111919973
N'-(2-cyclohexylethyl)thiomorpholine-4-carboximidamide
CID 111063496
[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methanamine
CID 142750888
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethanol
CID 67377936
N'-[(1-ethylpiperidin-2-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 111803495
N'-[[(1R,2S)-2-cyclohexylcyclopropyl]methyl]thiomorpholine-4-carboximidamide
CID 122096518

Frequently Asked Questions

What is the IUPAC name of N'-[[(3R,9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-3-yl]methyl]thiomorpholine-4-carboximidamide?
The IUPAC name of N'-[[(3R,9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-3-yl]methyl]thiomorpholine-4-carboximidamide (CID 99850713) is N'-[[(3R,9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-3-yl]methyl]thiomorpholine-4-carboximidamide.
What is the SMILES notation for N'-[[(3R,9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-3-yl]methyl]thiomorpholine-4-carboximidamide?
The canonical SMILES for N'-[[(3R,9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-3-yl]methyl]thiomorpholine-4-carboximidamide is N/C(=N\C[C@H]1CN2CCCC[C@@H]2CO1)N1CCSCC1.
What is the InChIKey of N'-[[(3R,9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-3-yl]methyl]thiomorpholine-4-carboximidamide?
The InChIKey is XPFQJYXEQXJPDH-OLZOCXBDSA-N. The full InChI is InChI=1S/C14H26N4OS/c15-14(17-5-7-20-8-6-17)16-9-13-10-18-4-2-1-3-12(18)11-19-13/h12-13H,1-11H2,(H2,15,16)/t12-,13+/m1/s1.
What are the key properties of N'-[[(3R,9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-3-yl]methyl]thiomorpholine-4-carboximidamide?
N'-[[(3R,9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-3-yl]methyl]thiomorpholine-4-carboximidamide has a molecular weight of 298.46 g/mol, XLogP of 0.60, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[(3R,9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-3-yl]methyl]thiomorpholine-4-carboximidamide is sourced from PubChem (CID 99850713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).