7-[3-[(3S)-3-methylpiperazin-1-yl]quinoxalin-6-yl]-1,3-benzoxazol-2-amine

C20H20N6O — CID 70798558

IUPAC7-[3-[(3S)-3-methylpiperazin-1-yl]quinoxalin-6-yl]-1,3-benzoxazol-2-amine
SMILESC[C@H]1CN(c2cnc3ccc(-c4cccc5nc(N)oc45)cc3n2)CCN1
InChIInChI=1S/C20H20N6O/c1-12-11-26(8-7-22-12)18-10-23-15-6-5-13(9-17(15)24-18)14-3-2-4-16-19(14)27-20(21)25-16/h2-6,9-10,12,22H,7-8,11H2,1H3,(H2,21,25)/t12-/m0/s1
InChIKeyZWPFCMLDODUSCK-LBPRGKRZSA-N
MW360.42 g/mol
LogP2.82
Rot. Bonds2

About 7-[3-[(3S)-3-methylpiperazin-1-yl]quinoxalin-6-yl]-1,3-benzoxazol-2-amine

7-[3-[(3S)-3-methylpiperazin-1-yl]quinoxalin-6-yl]-1,3-benzoxazol-2-amine (PubChem CID 70798558) has the molecular formula C20H20N6O and a molecular weight of 360.42 g/mol. Its IUPAC name is 7-[3-[(3S)-3-methylpiperazin-1-yl]quinoxalin-6-yl]-1,3-benzoxazol-2-amine.

Molecular Properties

Compound Name7-[3-[(3S)-3-methylpiperazin-1-yl]quinoxalin-6-yl]-1,3-benzoxazol-2-amine
PubChem CID70798558
Molecular FormulaC20H20N6O
Molecular Weight360.42 g/mol
Exact Mass360.17
IUPAC Name7-[3-[(3S)-3-methylpiperazin-1-yl]quinoxalin-6-yl]-1,3-benzoxazol-2-amine
SMILESC[C@H]1CN(c2cnc3ccc(-c4cccc5nc(N)oc45)cc3n2)CCN1
InChIInChI=1S/C20H20N6O/c1-12-11-26(8-7-22-12)18-10-23-15-6-5-13(9-17(15)24-18)14-3-2-4-16-19(14)27-20(21)25-16/h2-6,9-10,12,22H,7-8,11H2,1H3,(H2,21,25)/t12-/m0/s1
InChIKeyZWPFCMLDODUSCK-LBPRGKRZSA-N
XLogP2.82
TPSA93.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[3-[(3S)-3-methylpiperazin-1-yl]quinoxalin-6-yl]-1,3-benzoxazol-2-amine?
The IUPAC name of 7-[3-[(3S)-3-methylpiperazin-1-yl]quinoxalin-6-yl]-1,3-benzoxazol-2-amine (CID 70798558) is 7-[3-[(3S)-3-methylpiperazin-1-yl]quinoxalin-6-yl]-1,3-benzoxazol-2-amine.
What is the SMILES notation for 7-[3-[(3S)-3-methylpiperazin-1-yl]quinoxalin-6-yl]-1,3-benzoxazol-2-amine?
The canonical SMILES for 7-[3-[(3S)-3-methylpiperazin-1-yl]quinoxalin-6-yl]-1,3-benzoxazol-2-amine is C[C@H]1CN(c2cnc3ccc(-c4cccc5nc(N)oc45)cc3n2)CCN1.
What is the InChIKey of 7-[3-[(3S)-3-methylpiperazin-1-yl]quinoxalin-6-yl]-1,3-benzoxazol-2-amine?
The InChIKey is ZWPFCMLDODUSCK-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H20N6O/c1-12-11-26(8-7-22-12)18-10-23-15-6-5-13(9-17(15)24-18)14-3-2-4-16-19(14)27-20(21)25-16/h2-6,9-10,12,22H,7-8,11H2,1H3,(H2,21,25)/t12-/m0/s1.
What are the key properties of 7-[3-[(3S)-3-methylpiperazin-1-yl]quinoxalin-6-yl]-1,3-benzoxazol-2-amine?
7-[3-[(3S)-3-methylpiperazin-1-yl]quinoxalin-6-yl]-1,3-benzoxazol-2-amine has a molecular weight of 360.42 g/mol, XLogP of 2.82, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[(3S)-3-methylpiperazin-1-yl]quinoxalin-6-yl]-1,3-benzoxazol-2-amine is sourced from PubChem (CID 70798558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).