5-[3-(4-pyrazol-1-ylpiperidin-1-yl)quinoxalin-6-yl]-1,3-benzoxazol-2-amine

C23H21N7O — CID 70798763

IUPAC5-[3-(4-pyrazol-1-ylpiperidin-1-yl)quinoxalin-6-yl]-1,3-benzoxazol-2-amine
SMILESNc1nc2cc(-c3ccc4ncc(N5CCC(n6cccn6)CC5)nc4c3)ccc2o1
InChIInChI=1S/C23H21N7O/c24-23-28-20-13-16(3-5-21(20)31-23)15-2-4-18-19(12-15)27-22(14-25-18)29-10-6-17(7-11-29)30-9-1-8-26-30/h1-5,8-9,12-14,17H,6-7,10-11H2,(H2,24,28)
InChIKeyXPZGDGBMZZAFJA-UHFFFAOYSA-N
MW411.47 g/mol
LogP4.06
Rot. Bonds3

About 5-[3-(4-pyrazol-1-ylpiperidin-1-yl)quinoxalin-6-yl]-1,3-benzoxazol-2-amine

5-[3-(4-pyrazol-1-ylpiperidin-1-yl)quinoxalin-6-yl]-1,3-benzoxazol-2-amine (PubChem CID 70798763) has the molecular formula C23H21N7O and a molecular weight of 411.47 g/mol. Its IUPAC name is 5-[3-(4-pyrazol-1-ylpiperidin-1-yl)quinoxalin-6-yl]-1,3-benzoxazol-2-amine.

Molecular Properties

Compound Name5-[3-(4-pyrazol-1-ylpiperidin-1-yl)quinoxalin-6-yl]-1,3-benzoxazol-2-amine
PubChem CID70798763
Molecular FormulaC23H21N7O
Molecular Weight411.47 g/mol
Exact Mass411.18
IUPAC Name5-[3-(4-pyrazol-1-ylpiperidin-1-yl)quinoxalin-6-yl]-1,3-benzoxazol-2-amine
SMILESNc1nc2cc(-c3ccc4ncc(N5CCC(n6cccn6)CC5)nc4c3)ccc2o1
InChIInChI=1S/C23H21N7O/c24-23-28-20-13-16(3-5-21(20)31-23)15-2-4-18-19(12-15)27-22(14-25-18)29-10-6-17(7-11-29)30-9-1-8-26-30/h1-5,8-9,12-14,17H,6-7,10-11H2,(H2,24,28)
InChIKeyXPZGDGBMZZAFJA-UHFFFAOYSA-N
XLogP4.06
TPSA98.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.47
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-pyrazol-1-ylpiperidin-1-yl)quinoxalin-6-yl]-1,3-benzoxazol-2-amine?
The IUPAC name of 5-[3-(4-pyrazol-1-ylpiperidin-1-yl)quinoxalin-6-yl]-1,3-benzoxazol-2-amine (CID 70798763) is 5-[3-(4-pyrazol-1-ylpiperidin-1-yl)quinoxalin-6-yl]-1,3-benzoxazol-2-amine.
What is the SMILES notation for 5-[3-(4-pyrazol-1-ylpiperidin-1-yl)quinoxalin-6-yl]-1,3-benzoxazol-2-amine?
The canonical SMILES for 5-[3-(4-pyrazol-1-ylpiperidin-1-yl)quinoxalin-6-yl]-1,3-benzoxazol-2-amine is Nc1nc2cc(-c3ccc4ncc(N5CCC(n6cccn6)CC5)nc4c3)ccc2o1.
What is the InChIKey of 5-[3-(4-pyrazol-1-ylpiperidin-1-yl)quinoxalin-6-yl]-1,3-benzoxazol-2-amine?
The InChIKey is XPZGDGBMZZAFJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N7O/c24-23-28-20-13-16(3-5-21(20)31-23)15-2-4-18-19(12-15)27-22(14-25-18)29-10-6-17(7-11-29)30-9-1-8-26-30/h1-5,8-9,12-14,17H,6-7,10-11H2,(H2,24,28).
What are the key properties of 5-[3-(4-pyrazol-1-ylpiperidin-1-yl)quinoxalin-6-yl]-1,3-benzoxazol-2-amine?
5-[3-(4-pyrazol-1-ylpiperidin-1-yl)quinoxalin-6-yl]-1,3-benzoxazol-2-amine has a molecular weight of 411.47 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-pyrazol-1-ylpiperidin-1-yl)quinoxalin-6-yl]-1,3-benzoxazol-2-amine is sourced from PubChem (CID 70798763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).