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

C25H29N3O3 — CID 118239127

IUPAC1-[[4-[5-(2-phenylhexyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESCCCCC(Cc1nnc(-c2ccc(CN3CC(C(=O)O)C3)cc2)o1)c1ccccc1
InChIInChI=1S/C25H29N3O3/c1-2-3-7-21(19-8-5-4-6-9-19)14-23-26-27-24(31-23)20-12-10-18(11-13-20)15-28-16-22(17-28)25(29)30/h4-6,8-13,21-22H,2-3,7,14-17H2,1H3,(H,29,30)
InChIKeyBNMCQLRABLDFGA-UHFFFAOYSA-N
MW419.53 g/mol
LogP4.77
Rot. Bonds10

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

1-[[4-[5-(2-phenylhexyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 118239127) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is 1-[[4-[5-(2-phenylhexyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[5-(2-phenylhexyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
PubChem CID118239127
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Name1-[[4-[5-(2-phenylhexyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESCCCCC(Cc1nnc(-c2ccc(CN3CC(C(=O)O)C3)cc2)o1)c1ccccc1
InChIInChI=1S/C25H29N3O3/c1-2-3-7-21(19-8-5-4-6-9-19)14-23-26-27-24(31-23)20-12-10-18(11-13-20)15-28-16-22(17-28)25(29)30/h4-6,8-13,21-22H,2-3,7,14-17H2,1H3,(H,29,30)
InChIKeyBNMCQLRABLDFGA-UHFFFAOYSA-N
XLogP4.77
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[5-(2-phenylhexyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[4-[5-(2-phenylhexyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid (CID 118239127) is 1-[[4-[5-(2-phenylhexyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-[5-(2-phenylhexyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-[5-(2-phenylhexyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid is CCCCC(Cc1nnc(-c2ccc(CN3CC(C(=O)O)C3)cc2)o1)c1ccccc1.
What is the InChIKey of 1-[[4-[5-(2-phenylhexyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is BNMCQLRABLDFGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-2-3-7-21(19-8-5-4-6-9-19)14-23-26-27-24(31-23)20-12-10-18(11-13-20)15-28-16-22(17-28)25(29)30/h4-6,8-13,21-22H,2-3,7,14-17H2,1H3,(H,29,30).
What are the key properties of 1-[[4-[5-(2-phenylhexyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid?
1-[[4-[5-(2-phenylhexyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 419.53 g/mol, XLogP of 4.77, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[5-(2-phenylhexyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 118239127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).