[(1S)-1-(2,4-difluorophenyl)ethyl]-[[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl]azanium

C21H19F2N4O2+ — CID 8688408

IUPAC[(1S)-1-(2,4-difluorophenyl)ethyl]-[[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl]azanium
SMILESCc1onc(-c2ccccc2)c1-c1nnc(C[NH2+][C@@H](C)c2ccc(F)cc2F)o1
InChIInChI=1S/C21H18F2N4O2/c1-12(16-9-8-15(22)10-17(16)23)24-11-18-25-26-21(28-18)19-13(2)29-27-20(19)14-6-4-3-5-7-14/h3-10,12,24H,11H2,1-2H3/p+1/t12-/m0/s1
InChIKeyDQFQATXJZOOLGU-LBPRGKRZSA-O
MW397.41 g/mol
LogP3.80
Rot. Bonds6

About [(1S)-1-(2,4-difluorophenyl)ethyl]-[[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl]azanium

[(1S)-1-(2,4-difluorophenyl)ethyl]-[[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl]azanium (PubChem CID 8688408) has the molecular formula C21H19F2N4O2+ and a molecular weight of 397.41 g/mol. Its IUPAC name is [(1S)-1-(2,4-difluorophenyl)ethyl]-[[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl]azanium.

Molecular Properties

Compound Name[(1S)-1-(2,4-difluorophenyl)ethyl]-[[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl]azanium
PubChem CID8688408
Molecular FormulaC21H19F2N4O2+
Molecular Weight397.41 g/mol
Exact Mass397.15
IUPAC Name[(1S)-1-(2,4-difluorophenyl)ethyl]-[[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl]azanium
SMILESCc1onc(-c2ccccc2)c1-c1nnc(C[NH2+][C@@H](C)c2ccc(F)cc2F)o1
InChIInChI=1S/C21H18F2N4O2/c1-12(16-9-8-15(22)10-17(16)23)24-11-18-25-26-21(28-18)19-13(2)29-27-20(19)14-6-4-3-5-7-14/h3-10,12,24H,11H2,1-2H3/p+1/t12-/m0/s1
InChIKeyDQFQATXJZOOLGU-LBPRGKRZSA-O
XLogP3.80
TPSA81.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(2,4-difluorophenyl)ethyl]-[[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl]azanium?
The IUPAC name of [(1S)-1-(2,4-difluorophenyl)ethyl]-[[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl]azanium (CID 8688408) is [(1S)-1-(2,4-difluorophenyl)ethyl]-[[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl]azanium.
What is the SMILES notation for [(1S)-1-(2,4-difluorophenyl)ethyl]-[[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl]azanium?
The canonical SMILES for [(1S)-1-(2,4-difluorophenyl)ethyl]-[[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl]azanium is Cc1onc(-c2ccccc2)c1-c1nnc(C[NH2+][C@@H](C)c2ccc(F)cc2F)o1.
What is the InChIKey of [(1S)-1-(2,4-difluorophenyl)ethyl]-[[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl]azanium?
The InChIKey is DQFQATXJZOOLGU-LBPRGKRZSA-O. The full InChI is InChI=1S/C21H18F2N4O2/c1-12(16-9-8-15(22)10-17(16)23)24-11-18-25-26-21(28-18)19-13(2)29-27-20(19)14-6-4-3-5-7-14/h3-10,12,24H,11H2,1-2H3/p+1/t12-/m0/s1.
What are the key properties of [(1S)-1-(2,4-difluorophenyl)ethyl]-[[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl]azanium?
[(1S)-1-(2,4-difluorophenyl)ethyl]-[[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl]azanium has a molecular weight of 397.41 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(2,4-difluorophenyl)ethyl]-[[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl]azanium is sourced from PubChem (CID 8688408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).