1-[(6S)-3-(1-methylpyrazol-4-yl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]-N-(1,3-thiazol-2-ylmethyl)methanamine

C14H17N7OS — CID 97469248

IUPAC1-[(6S)-3-(1-methylpyrazol-4-yl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]-N-(1,3-thiazol-2-ylmethyl)methanamine
SMILESCn1cc(-c2nnn3c2CO[C@@H](CNCc2nccs2)C3)cn1
InChIInChI=1S/C14H17N7OS/c1-20-7-10(4-17-20)14-12-9-22-11(8-21(12)19-18-14)5-15-6-13-16-2-3-23-13/h2-4,7,11,15H,5-6,8-9H2,1H3/t11-/m0/s1
InChIKeyFFAVPJVYEBFWTB-NSHDSACASA-N
MW331.41 g/mol
LogP0.82
Rot. Bonds5

About 1-[(6S)-3-(1-methylpyrazol-4-yl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]-N-(1,3-thiazol-2-ylmethyl)methanamine

1-[(6S)-3-(1-methylpyrazol-4-yl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]-N-(1,3-thiazol-2-ylmethyl)methanamine (PubChem CID 97469248) has the molecular formula C14H17N7OS and a molecular weight of 331.41 g/mol. Its IUPAC name is 1-[(6S)-3-(1-methylpyrazol-4-yl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]-N-(1,3-thiazol-2-ylmethyl)methanamine.

Molecular Properties

Compound Name1-[(6S)-3-(1-methylpyrazol-4-yl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]-N-(1,3-thiazol-2-ylmethyl)methanamine
PubChem CID97469248
Molecular FormulaC14H17N7OS
Molecular Weight331.41 g/mol
Exact Mass331.12
IUPAC Name1-[(6S)-3-(1-methylpyrazol-4-yl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]-N-(1,3-thiazol-2-ylmethyl)methanamine
SMILESCn1cc(-c2nnn3c2CO[C@@H](CNCc2nccs2)C3)cn1
InChIInChI=1S/C14H17N7OS/c1-20-7-10(4-17-20)14-12-9-22-11(8-21(12)19-18-14)5-15-6-13-16-2-3-23-13/h2-4,7,11,15H,5-6,8-9H2,1H3/t11-/m0/s1
InChIKeyFFAVPJVYEBFWTB-NSHDSACASA-N
XLogP0.82
TPSA82.68 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[(6S)-3-(1-methylpyrazol-4-yl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]-N-(1,3-thiazol-2-ylmethyl)methanamine with MolForge

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Related Compounds

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
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
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-[(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-[[(6S)-3-(1-methylpyrazol-4-yl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]methyl]cyclopropanesulfonamide
CID 97391347
1-(3-methyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)-N-(1,3-thiazol-2-ylmethyl)methanamine;2,2,2-trifluoroacetic acid
CID 118745259
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
1-[(6S)-3-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]-N-(thiophen-3-ylmethyl)methanamine
CID 97383706
1-[(6S)-2-phenyl-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-6-yl]-N-(1,3-thiazol-2-ylmethyl)methanamine
CID 75411300
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
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

Frequently Asked Questions

What is the IUPAC name of 1-[(6S)-3-(1-methylpyrazol-4-yl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]-N-(1,3-thiazol-2-ylmethyl)methanamine?
The IUPAC name of 1-[(6S)-3-(1-methylpyrazol-4-yl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]-N-(1,3-thiazol-2-ylmethyl)methanamine (CID 97469248) is 1-[(6S)-3-(1-methylpyrazol-4-yl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]-N-(1,3-thiazol-2-ylmethyl)methanamine.
What is the SMILES notation for 1-[(6S)-3-(1-methylpyrazol-4-yl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]-N-(1,3-thiazol-2-ylmethyl)methanamine?
The canonical SMILES for 1-[(6S)-3-(1-methylpyrazol-4-yl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]-N-(1,3-thiazol-2-ylmethyl)methanamine is Cn1cc(-c2nnn3c2CO[C@@H](CNCc2nccs2)C3)cn1.
What is the InChIKey of 1-[(6S)-3-(1-methylpyrazol-4-yl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]-N-(1,3-thiazol-2-ylmethyl)methanamine?
The InChIKey is FFAVPJVYEBFWTB-NSHDSACASA-N. The full InChI is InChI=1S/C14H17N7OS/c1-20-7-10(4-17-20)14-12-9-22-11(8-21(12)19-18-14)5-15-6-13-16-2-3-23-13/h2-4,7,11,15H,5-6,8-9H2,1H3/t11-/m0/s1.
What are the key properties of 1-[(6S)-3-(1-methylpyrazol-4-yl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]-N-(1,3-thiazol-2-ylmethyl)methanamine?
1-[(6S)-3-(1-methylpyrazol-4-yl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]-N-(1,3-thiazol-2-ylmethyl)methanamine has a molecular weight of 331.41 g/mol, XLogP of 0.82, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6S)-3-(1-methylpyrazol-4-yl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]-N-(1,3-thiazol-2-ylmethyl)methanamine is sourced from PubChem (CID 97469248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).