5-benzyl-N-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-1,3,4-oxadiazol-2-amine

C19H15BrN4O2 — CID 66579430

IUPAC5-benzyl-N-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-1,3,4-oxadiazol-2-amine
SMILESCc1noc(-c2ccc(Br)cc2)c1Nc1nnc(Cc2ccccc2)o1
InChIInChI=1S/C19H15BrN4O2/c1-12-17(18(26-24-12)14-7-9-15(20)10-8-14)21-19-23-22-16(25-19)11-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,21,23)
InChIKeyHGUHFYVCTVBPSB-UHFFFAOYSA-N
MW411.26 g/mol
LogP5.13
Rot. Bonds5

About 5-benzyl-N-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-1,3,4-oxadiazol-2-amine

5-benzyl-N-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-1,3,4-oxadiazol-2-amine (PubChem CID 66579430) has the molecular formula C19H15BrN4O2 and a molecular weight of 411.26 g/mol. Its IUPAC name is 5-benzyl-N-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound Name5-benzyl-N-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-1,3,4-oxadiazol-2-amine
PubChem CID66579430
Molecular FormulaC19H15BrN4O2
Molecular Weight411.26 g/mol
Exact Mass410.04
IUPAC Name5-benzyl-N-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-1,3,4-oxadiazol-2-amine
SMILESCc1noc(-c2ccc(Br)cc2)c1Nc1nnc(Cc2ccccc2)o1
InChIInChI=1S/C19H15BrN4O2/c1-12-17(18(26-24-12)14-7-9-15(20)10-8-14)21-19-23-22-16(25-19)11-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,21,23)
InChIKeyHGUHFYVCTVBPSB-UHFFFAOYSA-N
XLogP5.13
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.26
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-N-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-1,3,4-oxadiazol-2-amine?
The IUPAC name of 5-benzyl-N-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-1,3,4-oxadiazol-2-amine (CID 66579430) is 5-benzyl-N-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for 5-benzyl-N-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-1,3,4-oxadiazol-2-amine?
The canonical SMILES for 5-benzyl-N-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-1,3,4-oxadiazol-2-amine is Cc1noc(-c2ccc(Br)cc2)c1Nc1nnc(Cc2ccccc2)o1.
What is the InChIKey of 5-benzyl-N-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-1,3,4-oxadiazol-2-amine?
The InChIKey is HGUHFYVCTVBPSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN4O2/c1-12-17(18(26-24-12)14-7-9-15(20)10-8-14)21-19-23-22-16(25-19)11-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,21,23).
What are the key properties of 5-benzyl-N-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-1,3,4-oxadiazol-2-amine?
5-benzyl-N-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-1,3,4-oxadiazol-2-amine has a molecular weight of 411.26 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-N-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 66579430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).