(6R)-6-(2,4-dimethylphenyl)-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine

C19H17N5O2S — CID 99744240

IUPAC(6R)-6-(2,4-dimethylphenyl)-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
SMILESCc1ccc([C@@H]2Cn3nnc(-c4nc(-c5ccsc5)no4)c3CO2)c(C)c1
InChIInChI=1S/C19H17N5O2S/c1-11-3-4-14(12(2)7-11)16-8-24-15(9-25-16)17(21-23-24)19-20-18(22-26-19)13-5-6-27-10-13/h3-7,10,16H,8-9H2,1-2H3/t16-/m0/s1
InChIKeyVTYCZZUZCRTYSL-INIZCTEOSA-N
MW379.45 g/mol
LogP3.94
Rot. Bonds3

About (6R)-6-(2,4-dimethylphenyl)-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine

(6R)-6-(2,4-dimethylphenyl)-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine (PubChem CID 99744240) has the molecular formula C19H17N5O2S and a molecular weight of 379.45 g/mol. Its IUPAC name is (6R)-6-(2,4-dimethylphenyl)-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine.

Molecular Properties

Compound Name(6R)-6-(2,4-dimethylphenyl)-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
PubChem CID99744240
Molecular FormulaC19H17N5O2S
Molecular Weight379.45 g/mol
Exact Mass379.11
IUPAC Name(6R)-6-(2,4-dimethylphenyl)-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
SMILESCc1ccc([C@@H]2Cn3nnc(-c4nc(-c5ccsc5)no4)c3CO2)c(C)c1
InChIInChI=1S/C19H17N5O2S/c1-11-3-4-14(12(2)7-11)16-8-24-15(9-25-16)17(21-23-24)19-20-18(22-26-19)13-5-6-27-10-13/h3-7,10,16H,8-9H2,1-2H3/t16-/m0/s1
InChIKeyVTYCZZUZCRTYSL-INIZCTEOSA-N
XLogP3.94
TPSA78.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.45
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (6R)-6-(2,4-dimethylphenyl)-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R)-6-(2,4-dimethylphenyl)-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine?
The IUPAC name of (6R)-6-(2,4-dimethylphenyl)-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine (CID 99744240) is (6R)-6-(2,4-dimethylphenyl)-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine.
What is the SMILES notation for (6R)-6-(2,4-dimethylphenyl)-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine?
The canonical SMILES for (6R)-6-(2,4-dimethylphenyl)-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine is Cc1ccc([C@@H]2Cn3nnc(-c4nc(-c5ccsc5)no4)c3CO2)c(C)c1.
What is the InChIKey of (6R)-6-(2,4-dimethylphenyl)-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine?
The InChIKey is VTYCZZUZCRTYSL-INIZCTEOSA-N. The full InChI is InChI=1S/C19H17N5O2S/c1-11-3-4-14(12(2)7-11)16-8-24-15(9-25-16)17(21-23-24)19-20-18(22-26-19)13-5-6-27-10-13/h3-7,10,16H,8-9H2,1-2H3/t16-/m0/s1.
What are the key properties of (6R)-6-(2,4-dimethylphenyl)-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine?
(6R)-6-(2,4-dimethylphenyl)-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine has a molecular weight of 379.45 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-(2,4-dimethylphenyl)-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine is sourced from PubChem (CID 99744240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).