(6S)-6-(3-methoxyphenyl)-3-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine

C21H19N5O3S — CID 99744179

IUPAC(6S)-6-(3-methoxyphenyl)-3-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
SMILESCOc1cccc([C@H]2Cn3nnc(-c4nc(-c5ccc(SC)cc5)no4)c3CO2)c1
InChIInChI=1S/C21H19N5O3S/c1-27-15-5-3-4-14(10-15)18-11-26-17(12-28-18)19(23-25-26)21-22-20(24-29-21)13-6-8-16(30-2)9-7-13/h3-10,18H,11-12H2,1-2H3/t18-/m1/s1
InChIKeyOXWUQPQTBWNGCF-GOSISDBHSA-N
MW421.48 g/mol
LogP4.00
Rot. Bonds5

About (6S)-6-(3-methoxyphenyl)-3-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine

(6S)-6-(3-methoxyphenyl)-3-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine (PubChem CID 99744179) has the molecular formula C21H19N5O3S and a molecular weight of 421.48 g/mol. Its IUPAC name is (6S)-6-(3-methoxyphenyl)-3-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine.

Molecular Properties

Compound Name(6S)-6-(3-methoxyphenyl)-3-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
PubChem CID99744179
Molecular FormulaC21H19N5O3S
Molecular Weight421.48 g/mol
Exact Mass421.12
IUPAC Name(6S)-6-(3-methoxyphenyl)-3-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
SMILESCOc1cccc([C@H]2Cn3nnc(-c4nc(-c5ccc(SC)cc5)no4)c3CO2)c1
InChIInChI=1S/C21H19N5O3S/c1-27-15-5-3-4-14(10-15)18-11-26-17(12-28-18)19(23-25-26)21-22-20(24-29-21)13-6-8-16(30-2)9-7-13/h3-10,18H,11-12H2,1-2H3/t18-/m1/s1
InChIKeyOXWUQPQTBWNGCF-GOSISDBHSA-N
XLogP4.00
TPSA88.09 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (6S)-6-(3-methoxyphenyl)-3-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine with MolForge

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Related Compounds

(6S)-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-6-(3-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
CID 99744163
6-(3-methoxyphenyl)-3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
CID 91889419
3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
CID 91889369
(6S)-6-(4-chlorophenyl)-3-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
CID 99751643
3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
CID 91889347
6-(4-chlorophenyl)-3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
CID 91889312
(6R)-3-[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
CID 99743983
(6S)-6-(4-methoxyphenyl)-3-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
CID 99751484
(6S)-6-(4-ethoxyphenyl)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
CID 99754628
6-(4-ethoxyphenyl)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
CID 91889397
6-(4-chlorophenyl)-3-[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
CID 91917157
(6R)-6-(4-methoxyphenyl)-3-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
CID 99751393

Frequently Asked Questions

What is the IUPAC name of (6S)-6-(3-methoxyphenyl)-3-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine?
The IUPAC name of (6S)-6-(3-methoxyphenyl)-3-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine (CID 99744179) is (6S)-6-(3-methoxyphenyl)-3-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine.
What is the SMILES notation for (6S)-6-(3-methoxyphenyl)-3-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine?
The canonical SMILES for (6S)-6-(3-methoxyphenyl)-3-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine is COc1cccc([C@H]2Cn3nnc(-c4nc(-c5ccc(SC)cc5)no4)c3CO2)c1.
What is the InChIKey of (6S)-6-(3-methoxyphenyl)-3-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine?
The InChIKey is OXWUQPQTBWNGCF-GOSISDBHSA-N. The full InChI is InChI=1S/C21H19N5O3S/c1-27-15-5-3-4-14(10-15)18-11-26-17(12-28-18)19(23-25-26)21-22-20(24-29-21)13-6-8-16(30-2)9-7-13/h3-10,18H,11-12H2,1-2H3/t18-/m1/s1.
What are the key properties of (6S)-6-(3-methoxyphenyl)-3-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine?
(6S)-6-(3-methoxyphenyl)-3-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine has a molecular weight of 421.48 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(3-methoxyphenyl)-3-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine is sourced from PubChem (CID 99744179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).