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

C23H21N5O4 — CID 46847147

IUPAC1-[[4-[5-(4-ethyl-5-pyridin-2-yl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESCCc1c(-c2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3)no2)noc1-c1ccccn1
InChIInChI=1S/C23H21N5O4/c1-2-17-19(26-31-20(17)18-5-3-4-10-24-18)22-25-21(27-32-22)15-8-6-14(7-9-15)11-28-12-16(13-28)23(29)30/h3-10,16H,2,11-13H2,1H3,(H,29,30)
InChIKeyCRTFNLYUCMUSJG-UHFFFAOYSA-N
MW431.45 g/mol
LogP3.53
Rot. Bonds7

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

1-[[4-[5-(4-ethyl-5-pyridin-2-yl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 46847147) has the molecular formula C23H21N5O4 and a molecular weight of 431.45 g/mol. Its IUPAC name is 1-[[4-[5-(4-ethyl-5-pyridin-2-yl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[5-(4-ethyl-5-pyridin-2-yl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
PubChem CID46847147
Molecular FormulaC23H21N5O4
Molecular Weight431.45 g/mol
Exact Mass431.16
IUPAC Name1-[[4-[5-(4-ethyl-5-pyridin-2-yl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESCCc1c(-c2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3)no2)noc1-c1ccccn1
InChIInChI=1S/C23H21N5O4/c1-2-17-19(26-31-20(17)18-5-3-4-10-24-18)22-25-21(27-32-22)15-8-6-14(7-9-15)11-28-12-16(13-28)23(29)30/h3-10,16H,2,11-13H2,1H3,(H,29,30)
InChIKeyCRTFNLYUCMUSJG-UHFFFAOYSA-N
XLogP3.53
TPSA118.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[5-(4-ethyl-5-pyridin-2-yl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[4-[5-(4-ethyl-5-pyridin-2-yl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid (CID 46847147) is 1-[[4-[5-(4-ethyl-5-pyridin-2-yl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-[5-(4-ethyl-5-pyridin-2-yl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-[5-(4-ethyl-5-pyridin-2-yl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid is CCc1c(-c2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3)no2)noc1-c1ccccn1.
What is the InChIKey of 1-[[4-[5-(4-ethyl-5-pyridin-2-yl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is CRTFNLYUCMUSJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O4/c1-2-17-19(26-31-20(17)18-5-3-4-10-24-18)22-25-21(27-32-22)15-8-6-14(7-9-15)11-28-12-16(13-28)23(29)30/h3-10,16H,2,11-13H2,1H3,(H,29,30).
What are the key properties of 1-[[4-[5-(4-ethyl-5-pyridin-2-yl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid?
1-[[4-[5-(4-ethyl-5-pyridin-2-yl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 431.45 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[5-(4-ethyl-5-pyridin-2-yl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 46847147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).