1-[[4-[3-(4-cyclohexylphenyl)-1,2,4-oxadiazol-5-yl]furan-2-yl]methyl]azetidine-3-carboxylic acid

C23H25N3O4 — CID 68524488

IUPAC1-[[4-[3-(4-cyclohexylphenyl)-1,2,4-oxadiazol-5-yl]furan-2-yl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2cc(-c3nc(-c4ccc(C5CCCCC5)cc4)no3)co2)C1
InChIInChI=1S/C23H25N3O4/c27-23(28)19-11-26(12-19)13-20-10-18(14-29-20)22-24-21(25-30-22)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h6-10,14-15,19H,1-5,11-13H2,(H,27,28)
InChIKeyDQUNEIHNOJUXSQ-UHFFFAOYSA-N
MW407.47 g/mol
LogP4.56
Rot. Bonds6

About 1-[[4-[3-(4-cyclohexylphenyl)-1,2,4-oxadiazol-5-yl]furan-2-yl]methyl]azetidine-3-carboxylic acid

1-[[4-[3-(4-cyclohexylphenyl)-1,2,4-oxadiazol-5-yl]furan-2-yl]methyl]azetidine-3-carboxylic acid (PubChem CID 68524488) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is 1-[[4-[3-(4-cyclohexylphenyl)-1,2,4-oxadiazol-5-yl]furan-2-yl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[3-(4-cyclohexylphenyl)-1,2,4-oxadiazol-5-yl]furan-2-yl]methyl]azetidine-3-carboxylic acid
PubChem CID68524488
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Name1-[[4-[3-(4-cyclohexylphenyl)-1,2,4-oxadiazol-5-yl]furan-2-yl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2cc(-c3nc(-c4ccc(C5CCCCC5)cc4)no3)co2)C1
InChIInChI=1S/C23H25N3O4/c27-23(28)19-11-26(12-19)13-20-10-18(14-29-20)22-24-21(25-30-22)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h6-10,14-15,19H,1-5,11-13H2,(H,27,28)
InChIKeyDQUNEIHNOJUXSQ-UHFFFAOYSA-N
XLogP4.56
TPSA92.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[[4-[3-(4-cyclohexylphenyl)-1,2,4-oxadiazol-5-yl]furan-2-yl]methyl]azetidine-3-carboxylic acid with MolForge

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Related Compounds

1-[[4-[5-(4-cyclohexylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-3,3-dicarboxylic acid;hydrochloride
CID 67545695
1-[[4-[5-(4-butan-2-ylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
CID 10430548
1-[[4-[5-(4-benzylphenyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid
CID 11977819
1-[[4-[5-(4-butylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid;1-[[4-[5-(4-tert-butylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid;1-[[4-[5-(4-cyclohexylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid;1-[[4-[5-(4-hexylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid;1-[[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid;1-[[4-[5-(4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid;1-[[4-[5-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid;1-[[4-[5-(4-propylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
CID 158414213
1-[[4-[5-(4-phenoxyphenyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid
CID 57396699
1-[[4-[5-(4-cyclohexylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-3,3-dicarboxylic acid;diethyl 1-[[4-[5-(4-cyclohexylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-3,3-dicarboxylate
CID 158213137
3-(4-cycloheptylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117459623
1-[[4-[5-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
CID 46846820
1-[[4-[5-[4-(difluoromethyl)-3-phenyl-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
CID 46846907
1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
CID 63030665
1-[[4-[5-[2-[1-(3,5-dichlorophenyl)cyclohexyl]ethyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
CID 66692476
1-[[4-[5-[1-cyclohexyl-5-(oxan-4-yl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid
CID 66795848

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[3-(4-cyclohexylphenyl)-1,2,4-oxadiazol-5-yl]furan-2-yl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[4-[3-(4-cyclohexylphenyl)-1,2,4-oxadiazol-5-yl]furan-2-yl]methyl]azetidine-3-carboxylic acid (CID 68524488) is 1-[[4-[3-(4-cyclohexylphenyl)-1,2,4-oxadiazol-5-yl]furan-2-yl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-[3-(4-cyclohexylphenyl)-1,2,4-oxadiazol-5-yl]furan-2-yl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-[3-(4-cyclohexylphenyl)-1,2,4-oxadiazol-5-yl]furan-2-yl]methyl]azetidine-3-carboxylic acid is O=C(O)C1CN(Cc2cc(-c3nc(-c4ccc(C5CCCCC5)cc4)no3)co2)C1.
What is the InChIKey of 1-[[4-[3-(4-cyclohexylphenyl)-1,2,4-oxadiazol-5-yl]furan-2-yl]methyl]azetidine-3-carboxylic acid?
The InChIKey is DQUNEIHNOJUXSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4/c27-23(28)19-11-26(12-19)13-20-10-18(14-29-20)22-24-21(25-30-22)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h6-10,14-15,19H,1-5,11-13H2,(H,27,28).
What are the key properties of 1-[[4-[3-(4-cyclohexylphenyl)-1,2,4-oxadiazol-5-yl]furan-2-yl]methyl]azetidine-3-carboxylic acid?
1-[[4-[3-(4-cyclohexylphenyl)-1,2,4-oxadiazol-5-yl]furan-2-yl]methyl]azetidine-3-carboxylic acid has a molecular weight of 407.47 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[3-(4-cyclohexylphenyl)-1,2,4-oxadiazol-5-yl]furan-2-yl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 68524488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).