1-[(6S)-3-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]-N-(thiophen-3-ylmethyl)methanamine

C17H18N4OS — CID 97383706

IUPAC1-[(6S)-3-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]-N-(thiophen-3-ylmethyl)methanamine
SMILESc1ccc(-c2nnn3c2CO[C@@H](CNCc2ccsc2)C3)cc1
InChIInChI=1S/C17H18N4OS/c1-2-4-14(5-3-1)17-16-11-22-15(10-21(16)20-19-17)9-18-8-13-6-7-23-12-13/h1-7,12,15,18H,8-11H2/t15-/m0/s1
InChIKeyROIQOXJXJLCVEI-HNNXBMFYSA-N
MW326.42 g/mol
LogP2.70
Rot. Bonds5

About 1-[(6S)-3-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]-N-(thiophen-3-ylmethyl)methanamine

1-[(6S)-3-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]-N-(thiophen-3-ylmethyl)methanamine (PubChem CID 97383706) has the molecular formula C17H18N4OS and a molecular weight of 326.42 g/mol. Its IUPAC name is 1-[(6S)-3-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]-N-(thiophen-3-ylmethyl)methanamine.

Molecular Properties

Compound Name1-[(6S)-3-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]-N-(thiophen-3-ylmethyl)methanamine
PubChem CID97383706
Molecular FormulaC17H18N4OS
Molecular Weight326.42 g/mol
Exact Mass326.12
IUPAC Name1-[(6S)-3-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]-N-(thiophen-3-ylmethyl)methanamine
SMILESc1ccc(-c2nnn3c2CO[C@@H](CNCc2ccsc2)C3)cc1
InChIInChI=1S/C17H18N4OS/c1-2-4-14(5-3-1)17-16-11-22-15(10-21(16)20-19-17)9-18-8-13-6-7-23-12-13/h1-7,12,15,18H,8-11H2/t15-/m0/s1
InChIKeyROIQOXJXJLCVEI-HNNXBMFYSA-N
XLogP2.70
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(6R)-3-thiophen-3-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]-N-(thiophen-3-ylmethyl)methanamine
CID 97383670
N-(pyridin-3-ylmethyl)-1-(3-thiophen-3-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methanamine
CID 131652655
N-[(1-methylpyrazol-4-yl)methyl]-1-[(6S)-3-thiophen-3-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]methanamine
CID 97383673
N-[(4-fluorophenyl)methyl]-1-(3-pyridin-4-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methanamine
CID 131657023
N-[(4-methoxyphenyl)methyl]-1-[(6R)-3-pyridin-4-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]methanamine
CID 97383696
1-[(6S)-3-(3-methylphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]-N-(1,3-thiazol-2-ylmethyl)methanamine
CID 97469366
1-[(6S)-3-(1-methylpyrazol-4-yl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]-N-[(1-methylpyrazol-4-yl)methyl]methanamine
CID 97383651
N-[(3-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]propane-1-sulfonamide
CID 131647206
N-[(4-methoxyphenyl)methyl]-1-[(6R)-3-(1-methylpyrazol-4-yl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]methanamine
CID 97383659
N-[(3-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]oxolane-3-carboxamide
CID 134072332
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-[(6S)-3-pyridin-3-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]methanamine
CID 97469307
N-[[3-(3-methylphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]methyl]pyridin-2-amine
CID 134073796

Frequently Asked Questions

What is the IUPAC name of 1-[(6S)-3-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]-N-(thiophen-3-ylmethyl)methanamine?
The IUPAC name of 1-[(6S)-3-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]-N-(thiophen-3-ylmethyl)methanamine (CID 97383706) is 1-[(6S)-3-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]-N-(thiophen-3-ylmethyl)methanamine.
What is the SMILES notation for 1-[(6S)-3-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]-N-(thiophen-3-ylmethyl)methanamine?
The canonical SMILES for 1-[(6S)-3-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]-N-(thiophen-3-ylmethyl)methanamine is c1ccc(-c2nnn3c2CO[C@@H](CNCc2ccsc2)C3)cc1.
What is the InChIKey of 1-[(6S)-3-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]-N-(thiophen-3-ylmethyl)methanamine?
The InChIKey is ROIQOXJXJLCVEI-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H18N4OS/c1-2-4-14(5-3-1)17-16-11-22-15(10-21(16)20-19-17)9-18-8-13-6-7-23-12-13/h1-7,12,15,18H,8-11H2/t15-/m0/s1.
What are the key properties of 1-[(6S)-3-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]-N-(thiophen-3-ylmethyl)methanamine?
1-[(6S)-3-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]-N-(thiophen-3-ylmethyl)methanamine has a molecular weight of 326.42 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6S)-3-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]-N-(thiophen-3-ylmethyl)methanamine is sourced from PubChem (CID 97383706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).