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

C21H18F2N4O2 — CID 8688409

IUPAC(1S)-1-(2,4-difluorophenyl)-N-[[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine
SMILESCc1onc(-c2ccccc2)c1-c1nnc(CN[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/t12-/m0/s1
InChIKeyDQFQATXJZOOLGU-LBPRGKRZSA-N
MW396.40 g/mol
LogP4.83
Rot. Bonds6

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

(1S)-1-(2,4-difluorophenyl)-N-[[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine (PubChem CID 8688409) has the molecular formula C21H18F2N4O2 and a molecular weight of 396.40 g/mol. Its IUPAC name is (1S)-1-(2,4-difluorophenyl)-N-[[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-(2,4-difluorophenyl)-N-[[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine
PubChem CID8688409
Molecular FormulaC21H18F2N4O2
Molecular Weight396.40 g/mol
Exact Mass396.14
IUPAC Name(1S)-1-(2,4-difluorophenyl)-N-[[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine
SMILESCc1onc(-c2ccccc2)c1-c1nnc(CN[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/t12-/m0/s1
InChIKeyDQFQATXJZOOLGU-LBPRGKRZSA-N
XLogP4.83
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(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
(1S)-N-[[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl]-1-phenylethanamine
CID 9406604
(1S)-1-(3-chlorophenyl)-N-[[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine
CID 8599307
(1R)-1-(4-fluorophenyl)-N-methyl-N-[[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl]-1-phenylmethanamine
CID 42088586
2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-5-[(4-propan-2-ylphenyl)sulfanylmethyl]-1,3,4-oxadiazole
CID 35064681
(1S)-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(2,4-difluorophenyl)ethanamine
CID 8688209
2-[(2-iodophenoxy)methyl]-5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazole
CID 38879265
N-[1-(2,4-difluorophenyl)ethyl]-3-(5-phenyl-1,3,4-oxadiazol-2-yl)propanamide
CID 43017196
[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl acetate
CID 29170255
N-methyl-N-[[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl]-1-naphthalen-2-ylmethanamine
CID 8599949
2-[methyl-[[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl]amino]-N-propan-2-ylacetamide
CID 8914079
4-[[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl]morpholine
CID 17449742

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2,4-difluorophenyl)-N-[[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine?
The IUPAC name of (1S)-1-(2,4-difluorophenyl)-N-[[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine (CID 8688409) is (1S)-1-(2,4-difluorophenyl)-N-[[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine.
What is the SMILES notation for (1S)-1-(2,4-difluorophenyl)-N-[[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine?
The canonical SMILES for (1S)-1-(2,4-difluorophenyl)-N-[[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine is Cc1onc(-c2ccccc2)c1-c1nnc(CN[C@@H](C)c2ccc(F)cc2F)o1.
What is the InChIKey of (1S)-1-(2,4-difluorophenyl)-N-[[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine?
The InChIKey is DQFQATXJZOOLGU-LBPRGKRZSA-N. 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/t12-/m0/s1.
What are the key properties of (1S)-1-(2,4-difluorophenyl)-N-[[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine?
(1S)-1-(2,4-difluorophenyl)-N-[[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine has a molecular weight of 396.40 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2,4-difluorophenyl)-N-[[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine is sourced from PubChem (CID 8688409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).