[4,5-dimethyl-2-(triazol-2-yl)phenyl]-[2-[5-(5-methoxy-2-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methanone

C25H26N6O3 — CID 118355332

IUPAC[4,5-dimethyl-2-(triazol-2-yl)phenyl]-[2-[5-(5-methoxy-2-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methanone
SMILESCOc1ccc(C)c(-c2nc(C3CCCN3C(=O)c3cc(C)c(C)cc3-n3nccn3)no2)c1
InChIInChI=1S/C25H26N6O3/c1-15-7-8-18(33-4)14-19(15)24-28-23(29-34-24)21-6-5-11-30(21)25(32)20-12-16(2)17(3)13-22(20)31-26-9-10-27-31/h7-10,12-14,21H,5-6,11H2,1-4H3
InChIKeyUEQIXEFMENPZOI-UHFFFAOYSA-N
MW458.52 g/mol
LogP4.23
Rot. Bonds5

About [4,5-dimethyl-2-(triazol-2-yl)phenyl]-[2-[5-(5-methoxy-2-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methanone

[4,5-dimethyl-2-(triazol-2-yl)phenyl]-[2-[5-(5-methoxy-2-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methanone (PubChem CID 118355332) 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]-[2-[5-(5-methoxy-2-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[4,5-dimethyl-2-(triazol-2-yl)phenyl]-[2-[5-(5-methoxy-2-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methanone
PubChem CID118355332
Molecular FormulaC25H26N6O3
Molecular Weight458.52 g/mol
Exact Mass458.21
IUPAC Name[4,5-dimethyl-2-(triazol-2-yl)phenyl]-[2-[5-(5-methoxy-2-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methanone
SMILESCOc1ccc(C)c(-c2nc(C3CCCN3C(=O)c3cc(C)c(C)cc3-n3nccn3)no2)c1
InChIInChI=1S/C25H26N6O3/c1-15-7-8-18(33-4)14-19(15)24-28-23(29-34-24)21-6-5-11-30(21)25(32)20-12-16(2)17(3)13-22(20)31-26-9-10-27-31/h7-10,12-14,21H,5-6,11H2,1-4H3
InChIKeyUEQIXEFMENPZOI-UHFFFAOYSA-N
XLogP4.23
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 ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[4,5-dimethyl-2-(triazol-2-yl)phenyl]-[2-[5-(2-ethoxy-3-fluorophenyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methanone
CID 118355349
[4-chloro-5-methoxy-2-(triazol-2-yl)phenyl]-[2-[5-(3-fluoro-2-methylphenyl)-1,2,4-oxadiazol-3-yl]azetidin-1-yl]methanone
CID 90422559
[5-chloro-4-methyl-2-(triazol-2-yl)phenyl]-[(2S)-2-[5-(2-ethoxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]azetidin-1-yl]methanone
CID 86269135
[4-chloro-2-(triazol-2-yl)phenyl]-[2-[5-(2-ethoxy-3-fluorophenyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methanone
CID 118355223
[5-methyl-2-(triazol-2-yl)phenyl]-[2-[5-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]azetidin-1-yl]methanone
CID 90422564
[(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[5-methoxy-2-(triazol-2-yl)phenyl]methanone
CID 118127697
[(2S)-2-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 118355210
[(2S)-2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 118355347
tert-butyl (2S)-2-[5-(3-methoxy-2-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carboxylate
CID 118355353
[2-[3-(3-chloro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-[4,5-dimethyl-2-(triazol-2-yl)phenyl]methanone
CID 90422209
[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 94461388
[2-(4-methoxy-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 118128251

Frequently Asked Questions

What is the IUPAC name of [4,5-dimethyl-2-(triazol-2-yl)phenyl]-[2-[5-(5-methoxy-2-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methanone?
The IUPAC name of [4,5-dimethyl-2-(triazol-2-yl)phenyl]-[2-[5-(5-methoxy-2-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methanone (CID 118355332) is [4,5-dimethyl-2-(triazol-2-yl)phenyl]-[2-[5-(5-methoxy-2-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for [4,5-dimethyl-2-(triazol-2-yl)phenyl]-[2-[5-(5-methoxy-2-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methanone?
The canonical SMILES for [4,5-dimethyl-2-(triazol-2-yl)phenyl]-[2-[5-(5-methoxy-2-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methanone is COc1ccc(C)c(-c2nc(C3CCCN3C(=O)c3cc(C)c(C)cc3-n3nccn3)no2)c1.
What is the InChIKey of [4,5-dimethyl-2-(triazol-2-yl)phenyl]-[2-[5-(5-methoxy-2-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methanone?
The InChIKey is UEQIXEFMENPZOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O3/c1-15-7-8-18(33-4)14-19(15)24-28-23(29-34-24)21-6-5-11-30(21)25(32)20-12-16(2)17(3)13-22(20)31-26-9-10-27-31/h7-10,12-14,21H,5-6,11H2,1-4H3.
What are the key properties of [4,5-dimethyl-2-(triazol-2-yl)phenyl]-[2-[5-(5-methoxy-2-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methanone?
[4,5-dimethyl-2-(triazol-2-yl)phenyl]-[2-[5-(5-methoxy-2-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methanone has a molecular weight of 458.52 g/mol, XLogP of 4.23, 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]-[2-[5-(5-methoxy-2-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 118355332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).