N-[5-(4-bromophenyl)-3-ethyl-1,2-oxazol-4-yl]-5-cyclohexa-1,3-dien-5-yn-1-yl-1,3,4-oxadiazol-2-amine

C19H13BrN4O2 — CID 123241839

IUPACN-[5-(4-bromophenyl)-3-ethyl-1,2-oxazol-4-yl]-5-cyclohexa-1,3-dien-5-yn-1-yl-1,3,4-oxadiazol-2-amine
SMILESCCc1noc(-c2ccc(Br)cc2)c1Nc1nnc(-c2c#cccc2)o1
InChIInChI=1S/C19H13BrN4O2/c1-2-15-16(17(26-24-15)12-8-10-14(20)11-9-12)21-19-23-22-18(25-19)13-6-4-3-5-7-13/h3-4,6,8-11H,2H2,1H3,(H,21,23)
InChIKeyLPVSRMVZPLHIRC-UHFFFAOYSA-N
MW409.24 g/mol
LogP5.06
Rot. Bonds5

About N-[5-(4-bromophenyl)-3-ethyl-1,2-oxazol-4-yl]-5-cyclohexa-1,3-dien-5-yn-1-yl-1,3,4-oxadiazol-2-amine

N-[5-(4-bromophenyl)-3-ethyl-1,2-oxazol-4-yl]-5-cyclohexa-1,3-dien-5-yn-1-yl-1,3,4-oxadiazol-2-amine (PubChem CID 123241839) has the molecular formula C19H13BrN4O2 and a molecular weight of 409.24 g/mol. Its IUPAC name is N-[5-(4-bromophenyl)-3-ethyl-1,2-oxazol-4-yl]-5-cyclohexa-1,3-dien-5-yn-1-yl-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound NameN-[5-(4-bromophenyl)-3-ethyl-1,2-oxazol-4-yl]-5-cyclohexa-1,3-dien-5-yn-1-yl-1,3,4-oxadiazol-2-amine
PubChem CID123241839
Molecular FormulaC19H13BrN4O2
Molecular Weight409.24 g/mol
Exact Mass408.02
IUPAC NameN-[5-(4-bromophenyl)-3-ethyl-1,2-oxazol-4-yl]-5-cyclohexa-1,3-dien-5-yn-1-yl-1,3,4-oxadiazol-2-amine
SMILESCCc1noc(-c2ccc(Br)cc2)c1Nc1nnc(-c2c#cccc2)o1
InChIInChI=1S/C19H13BrN4O2/c1-2-15-16(17(26-24-15)12-8-10-14(20)11-9-12)21-19-23-22-18(25-19)13-6-4-3-5-7-13/h3-4,6,8-11H,2H2,1H3,(H,21,23)
InChIKeyLPVSRMVZPLHIRC-UHFFFAOYSA-N
XLogP5.06
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.24
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[5-(4-bromophenyl)-3-ethyl-1,2-oxazol-4-yl]-5-cyclohexa-1,3-dien-5-yn-1-yl-1,3,4-oxadiazol-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-(4-bromophenyl)-3-ethyl-1,2-oxazol-4-yl]-5-cyclohexa-1,3-dien-5-yn-1-yl-1,3,4-oxadiazol-2-amine?
The IUPAC name of N-[5-(4-bromophenyl)-3-ethyl-1,2-oxazol-4-yl]-5-cyclohexa-1,3-dien-5-yn-1-yl-1,3,4-oxadiazol-2-amine (CID 123241839) is N-[5-(4-bromophenyl)-3-ethyl-1,2-oxazol-4-yl]-5-cyclohexa-1,3-dien-5-yn-1-yl-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for N-[5-(4-bromophenyl)-3-ethyl-1,2-oxazol-4-yl]-5-cyclohexa-1,3-dien-5-yn-1-yl-1,3,4-oxadiazol-2-amine?
The canonical SMILES for N-[5-(4-bromophenyl)-3-ethyl-1,2-oxazol-4-yl]-5-cyclohexa-1,3-dien-5-yn-1-yl-1,3,4-oxadiazol-2-amine is CCc1noc(-c2ccc(Br)cc2)c1Nc1nnc(-c2c#cccc2)o1.
What is the InChIKey of N-[5-(4-bromophenyl)-3-ethyl-1,2-oxazol-4-yl]-5-cyclohexa-1,3-dien-5-yn-1-yl-1,3,4-oxadiazol-2-amine?
The InChIKey is LPVSRMVZPLHIRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrN4O2/c1-2-15-16(17(26-24-15)12-8-10-14(20)11-9-12)21-19-23-22-18(25-19)13-6-4-3-5-7-13/h3-4,6,8-11H,2H2,1H3,(H,21,23).
What are the key properties of N-[5-(4-bromophenyl)-3-ethyl-1,2-oxazol-4-yl]-5-cyclohexa-1,3-dien-5-yn-1-yl-1,3,4-oxadiazol-2-amine?
N-[5-(4-bromophenyl)-3-ethyl-1,2-oxazol-4-yl]-5-cyclohexa-1,3-dien-5-yn-1-yl-1,3,4-oxadiazol-2-amine has a molecular weight of 409.24 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-bromophenyl)-3-ethyl-1,2-oxazol-4-yl]-5-cyclohexa-1,3-dien-5-yn-1-yl-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 123241839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).