[4,5-dimethyl-2-(triazol-2-yl)phenyl]-[(3R)-3-[[4-methyl-3-(1,2,4-oxadiazol-3-yl)phenyl]methyl]morpholin-4-yl]methanone

C25H26N6O3 — CID 71566431

IUPAC[4,5-dimethyl-2-(triazol-2-yl)phenyl]-[(3R)-3-[[4-methyl-3-(1,2,4-oxadiazol-3-yl)phenyl]methyl]morpholin-4-yl]methanone
SMILESCc1cc(C(=O)N2CCOC[C@H]2Cc2ccc(C)c(-c3ncon3)c2)c(-n2nccn2)cc1C
InChIInChI=1S/C25H26N6O3/c1-16-4-5-19(13-21(16)24-26-15-34-29-24)12-20-14-33-9-8-30(20)25(32)22-10-17(2)18(3)11-23(22)31-27-6-7-28-31/h4-7,10-11,13,15,20H,8-9,12,14H2,1-3H3/t20-/m1/s1
InChIKeyDLTFUAAXCYAOLA-HXUWFJFHSA-N
MW458.52 g/mol
LogP3.33
Rot. Bonds5

About [4,5-dimethyl-2-(triazol-2-yl)phenyl]-[(3R)-3-[[4-methyl-3-(1,2,4-oxadiazol-3-yl)phenyl]methyl]morpholin-4-yl]methanone

[4,5-dimethyl-2-(triazol-2-yl)phenyl]-[(3R)-3-[[4-methyl-3-(1,2,4-oxadiazol-3-yl)phenyl]methyl]morpholin-4-yl]methanone (PubChem CID 71566431) has the molecular formula C25H26N6O3 and a molecular weight of 458.52 g/mol. Its IUPAC name is [4,5-dimethyl-2-(triazol-2-yl)phenyl]-[(3R)-3-[[4-methyl-3-(1,2,4-oxadiazol-3-yl)phenyl]methyl]morpholin-4-yl]methanone.

Molecular Properties

Compound Name[4,5-dimethyl-2-(triazol-2-yl)phenyl]-[(3R)-3-[[4-methyl-3-(1,2,4-oxadiazol-3-yl)phenyl]methyl]morpholin-4-yl]methanone
PubChem CID71566431
Molecular FormulaC25H26N6O3
Molecular Weight458.52 g/mol
Exact Mass458.21
IUPAC Name[4,5-dimethyl-2-(triazol-2-yl)phenyl]-[(3R)-3-[[4-methyl-3-(1,2,4-oxadiazol-3-yl)phenyl]methyl]morpholin-4-yl]methanone
SMILESCc1cc(C(=O)N2CCOC[C@H]2Cc2ccc(C)c(-c3ncon3)c2)c(-n2nccn2)cc1C
InChIInChI=1S/C25H26N6O3/c1-16-4-5-19(13-21(16)24-26-15-34-29-24)12-20-14-33-9-8-30(20)25(32)22-10-17(2)18(3)11-23(22)31-27-6-7-28-31/h4-7,10-11,13,15,20H,8-9,12,14H2,1-3H3/t20-/m1/s1
InChIKeyDLTFUAAXCYAOLA-HXUWFJFHSA-N
XLogP3.33
TPSA99.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-ethyl-N-[(2S)-1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]propan-2-yl]-5-methyl-2-(triazol-2-yl)benzamide
CID 72699854
[(3R)-3-[[4-methoxy-3-(1,2,4-oxadiazol-3-yl)phenyl]methyl]morpholin-4-yl]-[4-methyl-2-(triazol-2-yl)phenyl]methanone
CID 71565590
[4,5-dimethyl-2-(triazol-2-yl)phenyl]-[(3R)-3-[[3-(triazol-2-yl)phenyl]methyl]morpholin-4-yl]methanone
CID 71565797
[5-methyl-2-(triazol-2-yl)phenyl]-[(3R)-3-[(3-pyrrol-1-ylphenyl)methyl]morpholin-4-yl]methanone
CID 71565875
[4,5-dimethyl-2-(triazol-2-yl)phenyl]-[(3R)-3-[[3-(1,2,4-oxadiazol-3-yl)phenyl]methyl]morpholin-4-yl]methanone
CID 71566516
[(3R)-3-[[4-methoxy-3-(1,2,4-oxadiazol-3-yl)phenyl]methyl]morpholin-4-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 71566667
[(3R)-3-[[4-methoxy-3-(1,2,4-oxadiazol-3-yl)phenyl]methyl]morpholin-4-yl]-[2-methyl-6-(triazol-2-yl)phenyl]methanone
CID 71565589
[5-methyl-2-(triazol-2-yl)phenyl]-[(3R)-3-[[3-(1,2,4-oxadiazol-3-yl)phenyl]methyl]morpholin-4-yl]methanone
CID 71565729
[(3R)-3-[[3-(1,2,4-oxadiazol-3-yl)phenyl]methyl]morpholin-4-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 71565793
[4,5-dimethyl-2-(triazol-2-yl)phenyl]-[(3S,5R)-3-methyl-5-[[3-(triazol-2-yl)phenyl]methyl]morpholin-4-yl]methanone
CID 71565798
[5-methyl-2-(triazol-2-yl)phenyl]-[(3R)-3-[(3-pyrimidin-2-ylphenyl)methyl]morpholin-4-yl]methanone
CID 71566037
[5-methyl-2-(triazol-2-yl)phenyl]-[(3R)-3-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]morpholin-4-yl]methanone
CID 71566196

Frequently Asked Questions

What is the IUPAC name of [4,5-dimethyl-2-(triazol-2-yl)phenyl]-[(3R)-3-[[4-methyl-3-(1,2,4-oxadiazol-3-yl)phenyl]methyl]morpholin-4-yl]methanone?
The IUPAC name of [4,5-dimethyl-2-(triazol-2-yl)phenyl]-[(3R)-3-[[4-methyl-3-(1,2,4-oxadiazol-3-yl)phenyl]methyl]morpholin-4-yl]methanone (CID 71566431) is [4,5-dimethyl-2-(triazol-2-yl)phenyl]-[(3R)-3-[[4-methyl-3-(1,2,4-oxadiazol-3-yl)phenyl]methyl]morpholin-4-yl]methanone.
What is the SMILES notation for [4,5-dimethyl-2-(triazol-2-yl)phenyl]-[(3R)-3-[[4-methyl-3-(1,2,4-oxadiazol-3-yl)phenyl]methyl]morpholin-4-yl]methanone?
The canonical SMILES for [4,5-dimethyl-2-(triazol-2-yl)phenyl]-[(3R)-3-[[4-methyl-3-(1,2,4-oxadiazol-3-yl)phenyl]methyl]morpholin-4-yl]methanone is Cc1cc(C(=O)N2CCOC[C@H]2Cc2ccc(C)c(-c3ncon3)c2)c(-n2nccn2)cc1C.
What is the InChIKey of [4,5-dimethyl-2-(triazol-2-yl)phenyl]-[(3R)-3-[[4-methyl-3-(1,2,4-oxadiazol-3-yl)phenyl]methyl]morpholin-4-yl]methanone?
The InChIKey is DLTFUAAXCYAOLA-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H26N6O3/c1-16-4-5-19(13-21(16)24-26-15-34-29-24)12-20-14-33-9-8-30(20)25(32)22-10-17(2)18(3)11-23(22)31-27-6-7-28-31/h4-7,10-11,13,15,20H,8-9,12,14H2,1-3H3/t20-/m1/s1.
What are the key properties of [4,5-dimethyl-2-(triazol-2-yl)phenyl]-[(3R)-3-[[4-methyl-3-(1,2,4-oxadiazol-3-yl)phenyl]methyl]morpholin-4-yl]methanone?
[4,5-dimethyl-2-(triazol-2-yl)phenyl]-[(3R)-3-[[4-methyl-3-(1,2,4-oxadiazol-3-yl)phenyl]methyl]morpholin-4-yl]methanone has a molecular weight of 458.52 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5-dimethyl-2-(triazol-2-yl)phenyl]-[(3R)-3-[[4-methyl-3-(1,2,4-oxadiazol-3-yl)phenyl]methyl]morpholin-4-yl]methanone is sourced from PubChem (CID 71566431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).