(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

C20H16ClN5O3 — CID 99751643

IUPAC(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
SMILESCOc1cccc(-c2nc(-c3nnn4c3CO[C@@H](c3ccc(Cl)cc3)C4)no2)c1
InChIInChI=1S/C20H16ClN5O3/c1-27-15-4-2-3-13(9-15)20-22-19(24-29-20)18-16-11-28-17(10-26(16)25-23-18)12-5-7-14(21)8-6-12/h2-9,17H,10-11H2,1H3/t17-/m1/s1
InChIKeyHFVIYHCMIWVJIT-QGZVFWFLSA-N
MW409.83 g/mol
LogP3.93
Rot. Bonds4

About (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

(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 (PubChem CID 99751643) has the molecular formula C20H16ClN5O3 and a molecular weight of 409.83 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID99751643
Molecular FormulaC20H16ClN5O3
Molecular Weight409.83 g/mol
Exact Mass409.09
IUPAC Name(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
SMILESCOc1cccc(-c2nc(-c3nnn4c3CO[C@@H](c3ccc(Cl)cc3)C4)no2)c1
InChIInChI=1S/C20H16ClN5O3/c1-27-15-4-2-3-13(9-15)20-22-19(24-29-20)18-16-11-28-17(10-26(16)25-23-18)12-5-7-14(21)8-6-12/h2-9,17H,10-11H2,1H3/t17-/m1/s1
InChIKeyHFVIYHCMIWVJIT-QGZVFWFLSA-N
XLogP3.93
TPSA88.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.83
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

(6S)-6-(4-chlorophenyl)-3-[5-[2-(3-methoxyphenyl)ethyl]-1,2,4-oxadiazol-3-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
CID 99758894
(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
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
(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
6-(4-chlorophenyl)-3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
CID 91889310
6-(4-methoxyphenyl)-3-(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
CID 91891557
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-[5-(4-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]-6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
CID 99751415
(6S)-3-[5-(4-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]-6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
CID 99751413
6-(4-chlorophenyl)-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
CID 91917154
3-[5-(3-fluoro-4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-6-(4-methylphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
CID 91891512
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cccc(-c2nc(-c3nnn4c3CO[C@@H](c3ccc(Cl)cc3)C4)no2)c1.
What is the InChIKey of (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?
The InChIKey is HFVIYHCMIWVJIT-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H16ClN5O3/c1-27-15-4-2-3-13(9-15)20-22-19(24-29-20)18-16-11-28-17(10-26(16)25-23-18)12-5-7-14(21)8-6-12/h2-9,17H,10-11H2,1H3/t17-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 409.83 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 99751643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).