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

C24H23N5O4 — CID 46847148

IUPAC1-[[4-[5-(4-propyl-3-pyridin-2-yl-1,2-oxazol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESCCCc1c(-c2ccccn2)noc1-c1nc(-c2ccc(CN3CC(C(=O)O)C3)cc2)no1
InChIInChI=1S/C24H23N5O4/c1-2-5-18-20(19-6-3-4-11-25-19)27-32-21(18)23-26-22(28-33-23)16-9-7-15(8-10-16)12-29-13-17(14-29)24(30)31/h3-4,6-11,17H,2,5,12-14H2,1H3,(H,30,31)
InChIKeySLRXSFQHNXRKQK-UHFFFAOYSA-N
MW445.48 g/mol
LogP3.92
Rot. Bonds8

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

1-[[4-[5-(4-propyl-3-pyridin-2-yl-1,2-oxazol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 46847148) has the molecular formula C24H23N5O4 and a molecular weight of 445.48 g/mol. Its IUPAC name is 1-[[4-[5-(4-propyl-3-pyridin-2-yl-1,2-oxazol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[5-(4-propyl-3-pyridin-2-yl-1,2-oxazol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
PubChem CID46847148
Molecular FormulaC24H23N5O4
Molecular Weight445.48 g/mol
Exact Mass445.18
IUPAC Name1-[[4-[5-(4-propyl-3-pyridin-2-yl-1,2-oxazol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESCCCc1c(-c2ccccn2)noc1-c1nc(-c2ccc(CN3CC(C(=O)O)C3)cc2)no1
InChIInChI=1S/C24H23N5O4/c1-2-5-18-20(19-6-3-4-11-25-19)27-32-21(18)23-26-22(28-33-23)16-9-7-15(8-10-16)12-29-13-17(14-29)24(30)31/h3-4,6-11,17H,2,5,12-14H2,1H3,(H,30,31)
InChIKeySLRXSFQHNXRKQK-UHFFFAOYSA-N
XLogP3.92
TPSA118.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 53.92
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-propyl-3-pyridin-2-yl-1,2-oxazol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[4-[5-(4-propyl-3-pyridin-2-yl-1,2-oxazol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid (CID 46847148) is 1-[[4-[5-(4-propyl-3-pyridin-2-yl-1,2-oxazol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-[5-(4-propyl-3-pyridin-2-yl-1,2-oxazol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-[5-(4-propyl-3-pyridin-2-yl-1,2-oxazol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid is CCCc1c(-c2ccccn2)noc1-c1nc(-c2ccc(CN3CC(C(=O)O)C3)cc2)no1.
What is the InChIKey of 1-[[4-[5-(4-propyl-3-pyridin-2-yl-1,2-oxazol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is SLRXSFQHNXRKQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O4/c1-2-5-18-20(19-6-3-4-11-25-19)27-32-21(18)23-26-22(28-33-23)16-9-7-15(8-10-16)12-29-13-17(14-29)24(30)31/h3-4,6-11,17H,2,5,12-14H2,1H3,(H,30,31).
What are the key properties of 1-[[4-[5-(4-propyl-3-pyridin-2-yl-1,2-oxazol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid?
1-[[4-[5-(4-propyl-3-pyridin-2-yl-1,2-oxazol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 445.48 g/mol, XLogP of 3.92, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[5-(4-propyl-3-pyridin-2-yl-1,2-oxazol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 46847148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).