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

C21H20N4O2 — CID 9406604

IUPAC(1S)-N-[[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl]-1-phenylethanamine
SMILESCc1onc(-c2ccccc2)c1-c1nnc(CN[C@@H](C)c2ccccc2)o1
InChIInChI=1S/C21H20N4O2/c1-14(16-9-5-3-6-10-16)22-13-18-23-24-21(26-18)19-15(2)27-25-20(19)17-11-7-4-8-12-17/h3-12,14,22H,13H2,1-2H3/t14-/m0/s1
InChIKeyHVLFGAGKQJKFCN-AWEZNQCLSA-N
MW360.42 g/mol
LogP4.55
Rot. Bonds6

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

(1S)-N-[[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl]-1-phenylethanamine (PubChem CID 9406604) has the molecular formula C21H20N4O2 and a molecular weight of 360.42 g/mol. Its IUPAC name is (1S)-N-[[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl]-1-phenylethanamine.

Molecular Properties

Compound Name(1S)-N-[[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl]-1-phenylethanamine
PubChem CID9406604
Molecular FormulaC21H20N4O2
Molecular Weight360.42 g/mol
Exact Mass360.16
IUPAC Name(1S)-N-[[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl]-1-phenylethanamine
SMILESCc1onc(-c2ccccc2)c1-c1nnc(CN[C@@H](C)c2ccccc2)o1
InChIInChI=1S/C21H20N4O2/c1-14(16-9-5-3-6-10-16)22-13-18-23-24-21(26-18)19-15(2)27-25-20(19)17-11-7-4-8-12-17/h3-12,14,22H,13H2,1-2H3/t14-/m0/s1
InChIKeyHVLFGAGKQJKFCN-AWEZNQCLSA-N
XLogP4.55
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(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
(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
2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-5-[(4-propan-2-ylphenyl)sulfanylmethyl]-1,3,4-oxadiazole
CID 35064681
(1R)-1-(4-chlorophenyl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]ethanamine
CID 9334600
(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-[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
N-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-phenylethanamine
CID 110652267
[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl acetate
CID 29170255
4-[[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl]morpholine
CID 17449742
benzyl-ethyl-[[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl]azanium
CID 8563723
1-phenyl-N-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]ethanamine
CID 110653660
N-(4-methylphenyl)-5-[[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 55366873

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl]-1-phenylethanamine?
The IUPAC name of (1S)-N-[[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl]-1-phenylethanamine (CID 9406604) is (1S)-N-[[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl]-1-phenylethanamine.
What is the SMILES notation for (1S)-N-[[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl]-1-phenylethanamine?
The canonical SMILES for (1S)-N-[[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl]-1-phenylethanamine is Cc1onc(-c2ccccc2)c1-c1nnc(CN[C@@H](C)c2ccccc2)o1.
What is the InChIKey of (1S)-N-[[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl]-1-phenylethanamine?
The InChIKey is HVLFGAGKQJKFCN-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H20N4O2/c1-14(16-9-5-3-6-10-16)22-13-18-23-24-21(26-18)19-15(2)27-25-20(19)17-11-7-4-8-12-17/h3-12,14,22H,13H2,1-2H3/t14-/m0/s1.
What are the key properties of (1S)-N-[[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl]-1-phenylethanamine?
(1S)-N-[[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl]-1-phenylethanamine has a molecular weight of 360.42 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl]-1-phenylethanamine is sourced from PubChem (CID 9406604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).