4-[5-[3-(3-cyclopentyloxy-4-methoxyphenyl)-5-methyl-4H-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]aniline

C24H26N4O4 — CID 11212688

IUPAC4-[5-[3-(3-cyclopentyloxy-4-methoxyphenyl)-5-methyl-4H-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]aniline
SMILESCOc1ccc(C2=NOC(C)(c3nc(-c4ccc(N)cc4)no3)C2)cc1OC1CCCC1
InChIInChI=1S/C24H26N4O4/c1-24(23-26-22(28-31-23)15-7-10-17(25)11-8-15)14-19(27-32-24)16-9-12-20(29-2)21(13-16)30-18-5-3-4-6-18/h7-13,18H,3-6,14,25H2,1-2H3
InChIKeyZVGZROKENXWIKP-UHFFFAOYSA-N
MW434.50 g/mol
LogP4.69
Rot. Bonds6

About 4-[5-[3-(3-cyclopentyloxy-4-methoxyphenyl)-5-methyl-4H-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]aniline

4-[5-[3-(3-cyclopentyloxy-4-methoxyphenyl)-5-methyl-4H-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]aniline (PubChem CID 11212688) has the molecular formula C24H26N4O4 and a molecular weight of 434.50 g/mol. Its IUPAC name is 4-[5-[3-(3-cyclopentyloxy-4-methoxyphenyl)-5-methyl-4H-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]aniline.

Molecular Properties

Compound Name4-[5-[3-(3-cyclopentyloxy-4-methoxyphenyl)-5-methyl-4H-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]aniline
PubChem CID11212688
Molecular FormulaC24H26N4O4
Molecular Weight434.50 g/mol
Exact Mass434.20
IUPAC Name4-[5-[3-(3-cyclopentyloxy-4-methoxyphenyl)-5-methyl-4H-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]aniline
SMILESCOc1ccc(C2=NOC(C)(c3nc(-c4ccc(N)cc4)no3)C2)cc1OC1CCCC1
InChIInChI=1S/C24H26N4O4/c1-24(23-26-22(28-31-23)15-7-10-17(25)11-8-15)14-19(27-32-24)16-9-12-20(29-2)21(13-16)30-18-5-3-4-6-18/h7-13,18H,3-6,14,25H2,1-2H3
InChIKeyZVGZROKENXWIKP-UHFFFAOYSA-N
XLogP4.69
TPSA104.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-(3-cyclopentyloxy-4-methoxyphenyl)-5-methyl-4H-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]aniline?
The IUPAC name of 4-[5-[3-(3-cyclopentyloxy-4-methoxyphenyl)-5-methyl-4H-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]aniline (CID 11212688) is 4-[5-[3-(3-cyclopentyloxy-4-methoxyphenyl)-5-methyl-4H-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]aniline.
What is the SMILES notation for 4-[5-[3-(3-cyclopentyloxy-4-methoxyphenyl)-5-methyl-4H-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]aniline?
The canonical SMILES for 4-[5-[3-(3-cyclopentyloxy-4-methoxyphenyl)-5-methyl-4H-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]aniline is COc1ccc(C2=NOC(C)(c3nc(-c4ccc(N)cc4)no3)C2)cc1OC1CCCC1.
What is the InChIKey of 4-[5-[3-(3-cyclopentyloxy-4-methoxyphenyl)-5-methyl-4H-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]aniline?
The InChIKey is ZVGZROKENXWIKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O4/c1-24(23-26-22(28-31-23)15-7-10-17(25)11-8-15)14-19(27-32-24)16-9-12-20(29-2)21(13-16)30-18-5-3-4-6-18/h7-13,18H,3-6,14,25H2,1-2H3.
What are the key properties of 4-[5-[3-(3-cyclopentyloxy-4-methoxyphenyl)-5-methyl-4H-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]aniline?
4-[5-[3-(3-cyclopentyloxy-4-methoxyphenyl)-5-methyl-4H-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]aniline has a molecular weight of 434.50 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3-(3-cyclopentyloxy-4-methoxyphenyl)-5-methyl-4H-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]aniline is sourced from PubChem (CID 11212688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).