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

C25H24N4O4 — CID 46846906

IUPAC1-[[4-[5-(3-phenyl-4-propyl-1,2-oxazol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESCCCc1c(-c2ccccc2)noc1-c1nc(-c2ccc(CN3CC(C(=O)O)C3)cc2)no1
InChIInChI=1S/C25H24N4O4/c1-2-6-20-21(17-7-4-3-5-8-17)27-32-22(20)24-26-23(28-33-24)18-11-9-16(10-12-18)13-29-14-19(15-29)25(30)31/h3-5,7-12,19H,2,6,13-15H2,1H3,(H,30,31)
InChIKeyBWKUVASDAJWATN-UHFFFAOYSA-N
MW444.49 g/mol
LogP4.53
Rot. Bonds8

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

1-[[4-[5-(3-phenyl-4-propyl-1,2-oxazol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 46846906) has the molecular formula C25H24N4O4 and a molecular weight of 444.49 g/mol. Its IUPAC name is 1-[[4-[5-(3-phenyl-4-propyl-1,2-oxazol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[5-(3-phenyl-4-propyl-1,2-oxazol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
PubChem CID46846906
Molecular FormulaC25H24N4O4
Molecular Weight444.49 g/mol
Exact Mass444.18
IUPAC Name1-[[4-[5-(3-phenyl-4-propyl-1,2-oxazol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESCCCc1c(-c2ccccc2)noc1-c1nc(-c2ccc(CN3CC(C(=O)O)C3)cc2)no1
InChIInChI=1S/C25H24N4O4/c1-2-6-20-21(17-7-4-3-5-8-17)27-32-22(20)24-26-23(28-33-24)18-11-9-16(10-12-18)13-29-14-19(15-29)25(30)31/h3-5,7-12,19H,2,6,13-15H2,1H3,(H,30,31)
InChIKeyBWKUVASDAJWATN-UHFFFAOYSA-N
XLogP4.53
TPSA105.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

Bms-520
CID 46835922
1-(4-(5-(3-(Pyridin-2-yl)-4-(trifluoromethyl)isoxazol-5-yl)-1,2,4-oxadiazol-3-yl)benzyl)azetidine-3-carboxylic acid
CID 46835914
1-(4-(5-(5-Phenyl-4-(trifluoromethyl)isoxazol-3-yl)-1,2,4-oxadiazol-3-yl)benzyl)azetidine-3-carboxylic acid
CID 46846820
1-(4-(5-(4-Butyl-5-phenylisoxazol-3-yl)-1,2,4-oxadiazol-3-yl)benzyl)azetidine-3-carboxylic acid
CID 46846899
1-(4-(5-(4-Isobutyl-5-phenylisoxazol-3-yl)-1,2,4-oxadiazol-3-yl)benzyl)azetidine-3-carboxylic acid
CID 46846900
CID 46846904
CID 46846904
1-[[4-[5-(4,5-Diphenyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
CID 46846912
1-(4-(5-(5-Isobutyl-4-propylisoxazol-3-yl)-1,2,4-oxadiazol-3-yl)benzyl)azetidine-3-carboxylic acid
CID 46846913
1-[[4-[5-[5-(2-Methylpropyl)-4-(trifluoromethyl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
CID 46846915
1-[[4-[5-(4-Propyl-5-pyridin-2-yl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
CID 46847145
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
(3R)-1-[(S)-2-[4-[5-[3-Phenyl-4-(trifluoromethyl)isoxazole-5-yl]-1,2,4-oxadiazole-3-yl]phenyl]-2-hydroxyethyl]piperidine-3beta-acetic acid
CID 49868651

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[5-(3-phenyl-4-propyl-1,2-oxazol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[4-[5-(3-phenyl-4-propyl-1,2-oxazol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid (CID 46846906) is 1-[[4-[5-(3-phenyl-4-propyl-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-(3-phenyl-4-propyl-1,2-oxazol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-[5-(3-phenyl-4-propyl-1,2-oxazol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid is CCCc1c(-c2ccccc2)noc1-c1nc(-c2ccc(CN3CC(C(=O)O)C3)cc2)no1.
What is the InChIKey of 1-[[4-[5-(3-phenyl-4-propyl-1,2-oxazol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is BWKUVASDAJWATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O4/c1-2-6-20-21(17-7-4-3-5-8-17)27-32-22(20)24-26-23(28-33-24)18-11-9-16(10-12-18)13-29-14-19(15-29)25(30)31/h3-5,7-12,19H,2,6,13-15H2,1H3,(H,30,31).
What are the key properties of 1-[[4-[5-(3-phenyl-4-propyl-1,2-oxazol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid?
1-[[4-[5-(3-phenyl-4-propyl-1,2-oxazol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 444.49 g/mol, XLogP of 4.53, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[5-(3-phenyl-4-propyl-1,2-oxazol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 46846906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).