4-(benzotriazol-1-yloxy)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one

C22H25N7O2S — CID 10114918

IUPAC4-(benzotriazol-1-yloxy)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one
SMILESCCc1cc2c(N3CCN(C(=O)CCCOn4nnc5ccccc54)CC3)ncnc2s1
InChIInChI=1S/C22H25N7O2S/c1-2-16-14-17-21(23-15-24-22(17)32-16)28-11-9-27(10-12-28)20(30)8-5-13-31-29-19-7-4-3-6-18(19)25-26-29/h3-4,6-7,14-15H,2,5,8-13H2,1H3
InChIKeyJIVWJEXHNGADLT-UHFFFAOYSA-N
MW451.56 g/mol
LogP2.56
Rot. Bonds7

About 4-(benzotriazol-1-yloxy)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one

4-(benzotriazol-1-yloxy)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one (PubChem CID 10114918) has the molecular formula C22H25N7O2S and a molecular weight of 451.56 g/mol. Its IUPAC name is 4-(benzotriazol-1-yloxy)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(benzotriazol-1-yloxy)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one
PubChem CID10114918
Molecular FormulaC22H25N7O2S
Molecular Weight451.56 g/mol
Exact Mass451.18
IUPAC Name4-(benzotriazol-1-yloxy)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one
SMILESCCc1cc2c(N3CCN(C(=O)CCCOn4nnc5ccccc54)CC3)ncnc2s1
InChIInChI=1S/C22H25N7O2S/c1-2-16-14-17-21(23-15-24-22(17)32-16)28-11-9-27(10-12-28)20(30)8-5-13-31-29-19-7-4-3-6-18(19)25-26-29/h3-4,6-7,14-15H,2,5,8-13H2,1H3
InChIKeyJIVWJEXHNGADLT-UHFFFAOYSA-N
XLogP2.56
TPSA89.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.56
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one?
The IUPAC name of 4-(benzotriazol-1-yloxy)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one (CID 10114918) is 4-(benzotriazol-1-yloxy)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one.
What is the SMILES notation for 4-(benzotriazol-1-yloxy)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one?
The canonical SMILES for 4-(benzotriazol-1-yloxy)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one is CCc1cc2c(N3CCN(C(=O)CCCOn4nnc5ccccc54)CC3)ncnc2s1.
What is the InChIKey of 4-(benzotriazol-1-yloxy)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one?
The InChIKey is JIVWJEXHNGADLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O2S/c1-2-16-14-17-21(23-15-24-22(17)32-16)28-11-9-27(10-12-28)20(30)8-5-13-31-29-19-7-4-3-6-18(19)25-26-29/h3-4,6-7,14-15H,2,5,8-13H2,1H3.
What are the key properties of 4-(benzotriazol-1-yloxy)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one?
4-(benzotriazol-1-yloxy)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one has a molecular weight of 451.56 g/mol, XLogP of 2.56, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzotriazol-1-yloxy)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 10114918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).