(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

C22H20ClN5O3 — CID 99758894

IUPAC(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
SMILESCOc1cccc(CCc2nc(-c3nnn4c3CO[C@@H](c3ccc(Cl)cc3)C4)no2)c1
InChIInChI=1S/C22H20ClN5O3/c1-29-17-4-2-3-14(11-17)5-10-20-24-22(26-31-20)21-18-13-30-19(12-28(18)27-25-21)15-6-8-16(23)9-7-15/h2-4,6-9,11,19H,5,10,12-13H2,1H3/t19-/m1/s1
InChIKeyXRTYFDPYISTMLC-LJQANCHMSA-N
MW437.89 g/mol
LogP4.05
Rot. Bonds6

About (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

(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 (PubChem CID 99758894) has the molecular formula C22H20ClN5O3 and a molecular weight of 437.89 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID99758894
Molecular FormulaC22H20ClN5O3
Molecular Weight437.89 g/mol
Exact Mass437.13
IUPAC Name(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
SMILESCOc1cccc(CCc2nc(-c3nnn4c3CO[C@@H](c3ccc(Cl)cc3)C4)no2)c1
InChIInChI=1S/C22H20ClN5O3/c1-29-17-4-2-3-14(11-17)5-10-20-24-22(26-31-20)21-18-13-30-19(12-28(18)27-25-21)15-6-8-16(23)9-7-15/h2-4,6-9,11,19H,5,10,12-13H2,1H3/t19-/m1/s1
InChIKeyXRTYFDPYISTMLC-LJQANCHMSA-N
XLogP4.05
TPSA88.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.89
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

(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
(6R)-6-(4-chlorophenyl)-3-[5-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
CID 99759035
6-(4-chlorophenyl)-3-[5-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
CID 91891482
(6S)-6-(4-methoxyphenyl)-3-[5-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
CID 99758897
6-(4-methoxyphenyl)-3-[5-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
CID 91891551
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
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)-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
(6R)-6-(4-chlorophenyl)-3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
CID 99743937
(6R)-3-[5-(5-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-6-(4-methylphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
CID 99751708
6-(4-methoxyphenyl)-3-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
CID 91891576
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cccc(CCc2nc(-c3nnn4c3CO[C@@H](c3ccc(Cl)cc3)C4)no2)c1.
What is the InChIKey of (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?
The InChIKey is XRTYFDPYISTMLC-LJQANCHMSA-N. The full InChI is InChI=1S/C22H20ClN5O3/c1-29-17-4-2-3-14(11-17)5-10-20-24-22(26-31-20)21-18-13-30-19(12-28(18)27-25-21)15-6-8-16(23)9-7-15/h2-4,6-9,11,19H,5,10,12-13H2,1H3/t19-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 437.89 g/mol, XLogP of 4.05, 6 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-[2-(3-methoxyphenyl)ethyl]-1,2,4-oxadiazol-3-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine is sourced from PubChem (CID 99758894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).