4-(benzotriazol-1-yloxy)-1-[4-(2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]butan-1-one

C21H24N8O3 — CID 10296725

IUPAC4-(benzotriazol-1-yloxy)-1-[4-(2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]butan-1-one
SMILESCCc1nc2c(N3CCN(C(=O)CCCOn4nnc5ccccc54)CC3)ncnc2o1
InChIInChI=1S/C21H24N8O3/c1-2-17-24-19-20(22-14-23-21(19)32-17)28-11-9-27(10-12-28)18(30)8-5-13-31-29-16-7-4-3-6-15(16)25-26-29/h3-4,6-7,14H,2,5,8-13H2,1H3
InChIKeyPTJTXFBSADWPDX-UHFFFAOYSA-N
MW436.48 g/mol
LogP1.48
Rot. Bonds7

About 4-(benzotriazol-1-yloxy)-1-[4-(2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]butan-1-one

4-(benzotriazol-1-yloxy)-1-[4-(2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]butan-1-one (PubChem CID 10296725) has the molecular formula C21H24N8O3 and a molecular weight of 436.48 g/mol. Its IUPAC name is 4-(benzotriazol-1-yloxy)-1-[4-(2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(benzotriazol-1-yloxy)-1-[4-(2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]butan-1-one
PubChem CID10296725
Molecular FormulaC21H24N8O3
Molecular Weight436.48 g/mol
Exact Mass436.20
IUPAC Name4-(benzotriazol-1-yloxy)-1-[4-(2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]butan-1-one
SMILESCCc1nc2c(N3CCN(C(=O)CCCOn4nnc5ccccc54)CC3)ncnc2o1
InChIInChI=1S/C21H24N8O3/c1-2-17-24-19-20(22-14-23-21(19)32-17)28-11-9-27(10-12-28)18(30)8-5-13-31-29-16-7-4-3-6-15(16)25-26-29/h3-4,6-7,14H,2,5,8-13H2,1H3
InChIKeyPTJTXFBSADWPDX-UHFFFAOYSA-N
XLogP1.48
TPSA115.30 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.48
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(benzotriazol-1-yloxy)-1-[4-(2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]butan-1-one?
The IUPAC name of 4-(benzotriazol-1-yloxy)-1-[4-(2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]butan-1-one (CID 10296725) is 4-(benzotriazol-1-yloxy)-1-[4-(2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]butan-1-one.
What is the SMILES notation for 4-(benzotriazol-1-yloxy)-1-[4-(2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]butan-1-one?
The canonical SMILES for 4-(benzotriazol-1-yloxy)-1-[4-(2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]butan-1-one is CCc1nc2c(N3CCN(C(=O)CCCOn4nnc5ccccc54)CC3)ncnc2o1.
What is the InChIKey of 4-(benzotriazol-1-yloxy)-1-[4-(2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]butan-1-one?
The InChIKey is PTJTXFBSADWPDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N8O3/c1-2-17-24-19-20(22-14-23-21(19)32-17)28-11-9-27(10-12-28)18(30)8-5-13-31-29-16-7-4-3-6-15(16)25-26-29/h3-4,6-7,14H,2,5,8-13H2,1H3.
What are the key properties of 4-(benzotriazol-1-yloxy)-1-[4-(2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]butan-1-one?
4-(benzotriazol-1-yloxy)-1-[4-(2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]butan-1-one has a molecular weight of 436.48 g/mol, XLogP of 1.48, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzotriazol-1-yloxy)-1-[4-(2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 10296725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).