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

C22H22N6O2 — CID 70696383

IUPAC1-[2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-1,3-benzoxazol-6-yl]ethanone
SMILESCC(=O)c1ccc2nc(-c3cc(-c4cnn(C5CCNCC5)c4)cnc3N)oc2c1
InChIInChI=1S/C22H22N6O2/c1-13(29)14-2-3-19-20(9-14)30-22(27-19)18-8-15(10-25-21(18)23)16-11-26-28(12-16)17-4-6-24-7-5-17/h2-3,8-12,17,24H,4-7H2,1H3,(H2,23,25)
InChIKeyCZAOVEJVYWDFGE-UHFFFAOYSA-N
MW402.46 g/mol
LogP3.46
Rot. Bonds4

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

1-[2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-1,3-benzoxazol-6-yl]ethanone (PubChem CID 70696383) has the molecular formula C22H22N6O2 and a molecular weight of 402.46 g/mol. Its IUPAC name is 1-[2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-1,3-benzoxazol-6-yl]ethanone.

Molecular Properties

Compound Name1-[2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-1,3-benzoxazol-6-yl]ethanone
PubChem CID70696383
Molecular FormulaC22H22N6O2
Molecular Weight402.46 g/mol
Exact Mass402.18
IUPAC Name1-[2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-1,3-benzoxazol-6-yl]ethanone
SMILESCC(=O)c1ccc2nc(-c3cc(-c4cnn(C5CCNCC5)c4)cnc3N)oc2c1
InChIInChI=1S/C22H22N6O2/c1-13(29)14-2-3-19-20(9-14)30-22(27-19)18-8-15(10-25-21(18)23)16-11-26-28(12-16)17-4-6-24-7-5-17/h2-3,8-12,17,24H,4-7H2,1H3,(H2,23,25)
InChIKeyCZAOVEJVYWDFGE-UHFFFAOYSA-N
XLogP3.46
TPSA111.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-1,3-benzoxazol-6-yl]ethanone?
The IUPAC name of 1-[2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-1,3-benzoxazol-6-yl]ethanone (CID 70696383) is 1-[2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-1,3-benzoxazol-6-yl]ethanone.
What is the SMILES notation for 1-[2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-1,3-benzoxazol-6-yl]ethanone?
The canonical SMILES for 1-[2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-1,3-benzoxazol-6-yl]ethanone is CC(=O)c1ccc2nc(-c3cc(-c4cnn(C5CCNCC5)c4)cnc3N)oc2c1.
What is the InChIKey of 1-[2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-1,3-benzoxazol-6-yl]ethanone?
The InChIKey is CZAOVEJVYWDFGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O2/c1-13(29)14-2-3-19-20(9-14)30-22(27-19)18-8-15(10-25-21(18)23)16-11-26-28(12-16)17-4-6-24-7-5-17/h2-3,8-12,17,24H,4-7H2,1H3,(H2,23,25).
What are the key properties of 1-[2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-1,3-benzoxazol-6-yl]ethanone?
1-[2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-1,3-benzoxazol-6-yl]ethanone has a molecular weight of 402.46 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-1,3-benzoxazol-6-yl]ethanone is sourced from PubChem (CID 70696383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).