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

C21H19ClN4O2 — CID 8599307

IUPAC(1S)-1-(3-chlorophenyl)-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)c2cccc(Cl)c2)o1
InChIInChI=1S/C21H19ClN4O2/c1-13(16-9-6-10-17(22)11-16)23-12-18-24-25-21(27-18)19-14(2)28-26-20(19)15-7-4-3-5-8-15/h3-11,13,23H,12H2,1-2H3/t13-/m0/s1
InChIKeyYPXPIAZDUCWFEF-ZDUSSCGKSA-N
MW394.86 g/mol
LogP5.20
Rot. Bonds6

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

(1S)-1-(3-chlorophenyl)-N-[[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine (PubChem CID 8599307) has the molecular formula C21H19ClN4O2 and a molecular weight of 394.86 g/mol. Its IUPAC name is (1S)-1-(3-chlorophenyl)-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-(3-chlorophenyl)-N-[[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine
PubChem CID8599307
Molecular FormulaC21H19ClN4O2
Molecular Weight394.86 g/mol
Exact Mass394.12
IUPAC Name(1S)-1-(3-chlorophenyl)-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)c2cccc(Cl)c2)o1
InChIInChI=1S/C21H19ClN4O2/c1-13(16-9-6-10-17(22)11-16)23-12-18-24-25-21(27-18)19-14(2)28-26-20(19)15-7-4-3-5-8-15/h3-11,13,23H,12H2,1-2H3/t13-/m0/s1
InChIKeyYPXPIAZDUCWFEF-ZDUSSCGKSA-N
XLogP5.20
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.86
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(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-(2,4-difluorophenyl)-N-[[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine
CID 8688409
N-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-phenylethanamine
CID 110652267
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
[(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
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
[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl (2S)-2-[(2-chlorobenzoyl)amino]propanoate
CID 55926276
[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl acetate
CID 29170255
[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl 2-amino-3,5-dichlorobenzoate
CID 16569419

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-chlorophenyl)-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-(3-chlorophenyl)-N-[[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine (CID 8599307) is (1S)-1-(3-chlorophenyl)-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-(3-chlorophenyl)-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-(3-chlorophenyl)-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)c2cccc(Cl)c2)o1.
What is the InChIKey of (1S)-1-(3-chlorophenyl)-N-[[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine?
The InChIKey is YPXPIAZDUCWFEF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H19ClN4O2/c1-13(16-9-6-10-17(22)11-16)23-12-18-24-25-21(27-18)19-14(2)28-26-20(19)15-7-4-3-5-8-15/h3-11,13,23H,12H2,1-2H3/t13-/m0/s1.
What are the key properties of (1S)-1-(3-chlorophenyl)-N-[[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine?
(1S)-1-(3-chlorophenyl)-N-[[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine has a molecular weight of 394.86 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-chlorophenyl)-N-[[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine is sourced from PubChem (CID 8599307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).