1-[4-[3-[(6S)-6-(4-methylphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-3-yl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone

C21H24N6O3 — CID 99751731

IUPAC1-[4-[3-[(6S)-6-(4-methylphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-3-yl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(c2nc(-c3nnn4c3CO[C@@H](c3ccc(C)cc3)C4)no2)CC1
InChIInChI=1S/C21H24N6O3/c1-13-3-5-15(6-4-13)18-11-27-17(12-29-18)19(23-25-27)20-22-21(30-24-20)16-7-9-26(10-8-16)14(2)28/h3-6,16,18H,7-12H2,1-2H3/t18-/m1/s1
InChIKeyYGVZMFQQSVLGTN-GOSISDBHSA-N
MW408.46 g/mol
LogP2.63
Rot. Bonds3

About 1-[4-[3-[(6S)-6-(4-methylphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-3-yl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone

1-[4-[3-[(6S)-6-(4-methylphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-3-yl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone (PubChem CID 99751731) has the molecular formula C21H24N6O3 and a molecular weight of 408.46 g/mol. Its IUPAC name is 1-[4-[3-[(6S)-6-(4-methylphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-3-yl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[3-[(6S)-6-(4-methylphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-3-yl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone
PubChem CID99751731
Molecular FormulaC21H24N6O3
Molecular Weight408.46 g/mol
Exact Mass408.19
IUPAC Name1-[4-[3-[(6S)-6-(4-methylphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-3-yl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(c2nc(-c3nnn4c3CO[C@@H](c3ccc(C)cc3)C4)no2)CC1
InChIInChI=1S/C21H24N6O3/c1-13-3-5-15(6-4-13)18-11-27-17(12-29-18)19(23-25-27)20-22-21(30-24-20)16-7-9-26(10-8-16)14(2)28/h3-6,16,18H,7-12H2,1-2H3/t18-/m1/s1
InChIKeyYGVZMFQQSVLGTN-GOSISDBHSA-N
XLogP2.63
TPSA99.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[4-[3-[(6S)-6-(4-methylphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-3-yl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone with MolForge

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Related Compounds

1-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone
CID 812457
(6R)-6-(4-methylphenyl)-3-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
CID 99751734
(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-methylphenyl)-3-[5-(3-methylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
CID 99751677
(6S)-6-(4-methylphenyl)-3-[5-(1-phenylcyclopropyl)-1,2,4-oxadiazol-3-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
CID 99751729
(6R)-3-[5-(2-chloro-5-fluorophenyl)-1,2,4-oxadiazol-3-yl]-6-(4-methylphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
CID 99751691
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
(6R)-3-[5-(2,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
CID 99751410
(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-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-methoxyphenyl)-3-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
CID 91891576
[4-[6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]-(4-methylphenyl)methanone
CID 87053663

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[(6S)-6-(4-methylphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-3-yl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[3-[(6S)-6-(4-methylphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-3-yl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone (CID 99751731) is 1-[4-[3-[(6S)-6-(4-methylphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-3-yl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[3-[(6S)-6-(4-methylphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-3-yl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[3-[(6S)-6-(4-methylphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-3-yl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone is CC(=O)N1CCC(c2nc(-c3nnn4c3CO[C@@H](c3ccc(C)cc3)C4)no2)CC1.
What is the InChIKey of 1-[4-[3-[(6S)-6-(4-methylphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-3-yl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone?
The InChIKey is YGVZMFQQSVLGTN-GOSISDBHSA-N. The full InChI is InChI=1S/C21H24N6O3/c1-13-3-5-15(6-4-13)18-11-27-17(12-29-18)19(23-25-27)20-22-21(30-24-20)16-7-9-26(10-8-16)14(2)28/h3-6,16,18H,7-12H2,1-2H3/t18-/m1/s1.
What are the key properties of 1-[4-[3-[(6S)-6-(4-methylphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-3-yl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone?
1-[4-[3-[(6S)-6-(4-methylphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-3-yl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone has a molecular weight of 408.46 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[(6S)-6-(4-methylphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-3-yl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 99751731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).