3-[(S)-cyclopropyl(phenyl)methyl]-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,2,4-oxadiazole

C18H19N3O2 — CID 100676497

IUPAC3-[(S)-cyclopropyl(phenyl)methyl]-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,2,4-oxadiazole
SMILESCc1noc(C)c1Cc1nc([C@H](c2ccccc2)C2CC2)no1
InChIInChI=1S/C18H19N3O2/c1-11-15(12(2)22-20-11)10-16-19-18(21-23-16)17(14-8-9-14)13-6-4-3-5-7-13/h3-7,14,17H,8-10H2,1-2H3/t17-/m1/s1
InChIKeyALUHBIZWFMFHEU-QGZVFWFLSA-N
MW309.37 g/mol
LogP3.81
Rot. Bonds5

About 3-[(S)-cyclopropyl(phenyl)methyl]-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,2,4-oxadiazole

3-[(S)-cyclopropyl(phenyl)methyl]-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,2,4-oxadiazole (PubChem CID 100676497) has the molecular formula C18H19N3O2 and a molecular weight of 309.37 g/mol. Its IUPAC name is 3-[(S)-cyclopropyl(phenyl)methyl]-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(S)-cyclopropyl(phenyl)methyl]-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,2,4-oxadiazole
PubChem CID100676497
Molecular FormulaC18H19N3O2
Molecular Weight309.37 g/mol
Exact Mass309.15
IUPAC Name3-[(S)-cyclopropyl(phenyl)methyl]-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,2,4-oxadiazole
SMILESCc1noc(C)c1Cc1nc([C@H](c2ccccc2)C2CC2)no1
InChIInChI=1S/C18H19N3O2/c1-11-15(12(2)22-20-11)10-16-19-18(21-23-16)17(14-8-9-14)13-6-4-3-5-7-13/h3-7,14,17H,8-10H2,1-2H3/t17-/m1/s1
InChIKeyALUHBIZWFMFHEU-QGZVFWFLSA-N
XLogP3.81
TPSA64.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(S)-cyclopropyl(phenyl)methyl]-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-[(S)-cyclopropyl(phenyl)methyl]-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,2,4-oxadiazole (CID 100676497) is 3-[(S)-cyclopropyl(phenyl)methyl]-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(S)-cyclopropyl(phenyl)methyl]-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[(S)-cyclopropyl(phenyl)methyl]-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,2,4-oxadiazole is Cc1noc(C)c1Cc1nc([C@H](c2ccccc2)C2CC2)no1.
What is the InChIKey of 3-[(S)-cyclopropyl(phenyl)methyl]-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,2,4-oxadiazole?
The InChIKey is ALUHBIZWFMFHEU-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H19N3O2/c1-11-15(12(2)22-20-11)10-16-19-18(21-23-16)17(14-8-9-14)13-6-4-3-5-7-13/h3-7,14,17H,8-10H2,1-2H3/t17-/m1/s1.
What are the key properties of 3-[(S)-cyclopropyl(phenyl)methyl]-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,2,4-oxadiazole?
3-[(S)-cyclopropyl(phenyl)methyl]-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,2,4-oxadiazole has a molecular weight of 309.37 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-cyclopropyl(phenyl)methyl]-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 100676497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).