[7-(2-amino-1,3-benzoxazol-5-yl)quinoxalin-2-yl]-(4-methylpiperazin-1-yl)methanone

C21H20N6O2 — CID 70798533

IUPAC[7-(2-amino-1,3-benzoxazol-5-yl)quinoxalin-2-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2cnc3ccc(-c4ccc5oc(N)nc5c4)cc3n2)CC1
InChIInChI=1S/C21H20N6O2/c1-26-6-8-27(9-7-26)20(28)18-12-23-15-4-2-13(10-16(15)24-18)14-3-5-19-17(11-14)25-21(22)29-19/h2-5,10-12H,6-9H2,1H3,(H2,22,25)
InChIKeyVSDZGXWYUWJVLL-UHFFFAOYSA-N
MW388.43 g/mol
LogP2.41
Rot. Bonds2

About [7-(2-amino-1,3-benzoxazol-5-yl)quinoxalin-2-yl]-(4-methylpiperazin-1-yl)methanone

[7-(2-amino-1,3-benzoxazol-5-yl)quinoxalin-2-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 70798533) has the molecular formula C21H20N6O2 and a molecular weight of 388.43 g/mol. Its IUPAC name is [7-(2-amino-1,3-benzoxazol-5-yl)quinoxalin-2-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[7-(2-amino-1,3-benzoxazol-5-yl)quinoxalin-2-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID70798533
Molecular FormulaC21H20N6O2
Molecular Weight388.43 g/mol
Exact Mass388.16
IUPAC Name[7-(2-amino-1,3-benzoxazol-5-yl)quinoxalin-2-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2cnc3ccc(-c4ccc5oc(N)nc5c4)cc3n2)CC1
InChIInChI=1S/C21H20N6O2/c1-26-6-8-27(9-7-26)20(28)18-12-23-15-4-2-13(10-16(15)24-18)14-3-5-19-17(11-14)25-21(22)29-19/h2-5,10-12H,6-9H2,1H3,(H2,22,25)
InChIKeyVSDZGXWYUWJVLL-UHFFFAOYSA-N
XLogP2.41
TPSA101.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [7-(2-amino-1,3-benzoxazol-5-yl)quinoxalin-2-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [7-(2-amino-1,3-benzoxazol-5-yl)quinoxalin-2-yl]-(4-methylpiperazin-1-yl)methanone (CID 70798533) is [7-(2-amino-1,3-benzoxazol-5-yl)quinoxalin-2-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [7-(2-amino-1,3-benzoxazol-5-yl)quinoxalin-2-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [7-(2-amino-1,3-benzoxazol-5-yl)quinoxalin-2-yl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2cnc3ccc(-c4ccc5oc(N)nc5c4)cc3n2)CC1.
What is the InChIKey of [7-(2-amino-1,3-benzoxazol-5-yl)quinoxalin-2-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is VSDZGXWYUWJVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O2/c1-26-6-8-27(9-7-26)20(28)18-12-23-15-4-2-13(10-16(15)24-18)14-3-5-19-17(11-14)25-21(22)29-19/h2-5,10-12H,6-9H2,1H3,(H2,22,25).
What are the key properties of [7-(2-amino-1,3-benzoxazol-5-yl)quinoxalin-2-yl]-(4-methylpiperazin-1-yl)methanone?
[7-(2-amino-1,3-benzoxazol-5-yl)quinoxalin-2-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 388.43 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(2-amino-1,3-benzoxazol-5-yl)quinoxalin-2-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 70798533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).