1-[4-[[6-(2-amino-1,3-benzoxazol-5-yl)quinazolin-4-yl]-methylamino]piperidin-1-yl]ethanone

C23H24N6O2 — CID 70798650

IUPAC1-[4-[[6-(2-amino-1,3-benzoxazol-5-yl)quinazolin-4-yl]-methylamino]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(N(C)c2ncnc3ccc(-c4ccc5oc(N)nc5c4)cc23)CC1
InChIInChI=1S/C23H24N6O2/c1-14(30)29-9-7-17(8-10-29)28(2)22-18-11-15(3-5-19(18)25-13-26-22)16-4-6-21-20(12-16)27-23(24)31-21/h3-6,11-13,17H,7-10H2,1-2H3,(H2,24,27)
InChIKeyXIXVSSWZPZWOPP-UHFFFAOYSA-N
MW416.49 g/mol
LogP3.47
Rot. Bonds3

About 1-[4-[[6-(2-amino-1,3-benzoxazol-5-yl)quinazolin-4-yl]-methylamino]piperidin-1-yl]ethanone

1-[4-[[6-(2-amino-1,3-benzoxazol-5-yl)quinazolin-4-yl]-methylamino]piperidin-1-yl]ethanone (PubChem CID 70798650) has the molecular formula C23H24N6O2 and a molecular weight of 416.49 g/mol. Its IUPAC name is 1-[4-[[6-(2-amino-1,3-benzoxazol-5-yl)quinazolin-4-yl]-methylamino]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[6-(2-amino-1,3-benzoxazol-5-yl)quinazolin-4-yl]-methylamino]piperidin-1-yl]ethanone
PubChem CID70798650
Molecular FormulaC23H24N6O2
Molecular Weight416.49 g/mol
Exact Mass416.20
IUPAC Name1-[4-[[6-(2-amino-1,3-benzoxazol-5-yl)quinazolin-4-yl]-methylamino]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(N(C)c2ncnc3ccc(-c4ccc5oc(N)nc5c4)cc23)CC1
InChIInChI=1S/C23H24N6O2/c1-14(30)29-9-7-17(8-10-29)28(2)22-18-11-15(3-5-19(18)25-13-26-22)16-4-6-21-20(12-16)27-23(24)31-21/h3-6,11-13,17H,7-10H2,1-2H3,(H2,24,27)
InChIKeyXIXVSSWZPZWOPP-UHFFFAOYSA-N
XLogP3.47
TPSA101.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[6-(2-amino-1,3-benzoxazol-5-yl)quinazolin-4-yl]-methylamino]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[[6-(2-amino-1,3-benzoxazol-5-yl)quinazolin-4-yl]-methylamino]piperidin-1-yl]ethanone (CID 70798650) is 1-[4-[[6-(2-amino-1,3-benzoxazol-5-yl)quinazolin-4-yl]-methylamino]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[6-(2-amino-1,3-benzoxazol-5-yl)quinazolin-4-yl]-methylamino]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[6-(2-amino-1,3-benzoxazol-5-yl)quinazolin-4-yl]-methylamino]piperidin-1-yl]ethanone is CC(=O)N1CCC(N(C)c2ncnc3ccc(-c4ccc5oc(N)nc5c4)cc23)CC1.
What is the InChIKey of 1-[4-[[6-(2-amino-1,3-benzoxazol-5-yl)quinazolin-4-yl]-methylamino]piperidin-1-yl]ethanone?
The InChIKey is XIXVSSWZPZWOPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O2/c1-14(30)29-9-7-17(8-10-29)28(2)22-18-11-15(3-5-19(18)25-13-26-22)16-4-6-21-20(12-16)27-23(24)31-21/h3-6,11-13,17H,7-10H2,1-2H3,(H2,24,27).
What are the key properties of 1-[4-[[6-(2-amino-1,3-benzoxazol-5-yl)quinazolin-4-yl]-methylamino]piperidin-1-yl]ethanone?
1-[4-[[6-(2-amino-1,3-benzoxazol-5-yl)quinazolin-4-yl]-methylamino]piperidin-1-yl]ethanone has a molecular weight of 416.49 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[6-(2-amino-1,3-benzoxazol-5-yl)quinazolin-4-yl]-methylamino]piperidin-1-yl]ethanone is sourced from PubChem (CID 70798650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).