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

C27H27N7O2S — CID 21062742

IUPAC4-(benzotriazol-1-yloxy)-1-[4-(6-benzylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one
SMILESO=C(CCCOn1nnc2ccccc21)N1CCN(c2ncnc3sc(Cc4ccccc4)cc23)CC1
InChIInChI=1S/C27H27N7O2S/c35-25(11-6-16-36-34-24-10-5-4-9-23(24)30-31-34)32-12-14-33(15-13-32)26-22-18-21(37-27(22)29-19-28-26)17-20-7-2-1-3-8-20/h1-5,7-10,18-19H,6,11-17H2
InChIKeyGABLELBBJDEBNO-UHFFFAOYSA-N
MW513.63 g/mol
LogP3.58
Rot. Bonds8

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

4-(benzotriazol-1-yloxy)-1-[4-(6-benzylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one (PubChem CID 21062742) has the molecular formula C27H27N7O2S and a molecular weight of 513.63 g/mol. Its IUPAC name is 4-(benzotriazol-1-yloxy)-1-[4-(6-benzylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(benzotriazol-1-yloxy)-1-[4-(6-benzylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one
PubChem CID21062742
Molecular FormulaC27H27N7O2S
Molecular Weight513.63 g/mol
Exact Mass513.19
IUPAC Name4-(benzotriazol-1-yloxy)-1-[4-(6-benzylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one
SMILESO=C(CCCOn1nnc2ccccc21)N1CCN(c2ncnc3sc(Cc4ccccc4)cc23)CC1
InChIInChI=1S/C27H27N7O2S/c35-25(11-6-16-36-34-24-10-5-4-9-23(24)30-31-34)32-12-14-33(15-13-32)26-22-18-21(37-27(22)29-19-28-26)17-20-7-2-1-3-8-20/h1-5,7-10,18-19H,6,11-17H2
InChIKeyGABLELBBJDEBNO-UHFFFAOYSA-N
XLogP3.58
TPSA89.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.63
LogP ≤ 53.58
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-benzylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one?
The IUPAC name of 4-(benzotriazol-1-yloxy)-1-[4-(6-benzylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one (CID 21062742) is 4-(benzotriazol-1-yloxy)-1-[4-(6-benzylthieno[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-benzylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one?
The canonical SMILES for 4-(benzotriazol-1-yloxy)-1-[4-(6-benzylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one is O=C(CCCOn1nnc2ccccc21)N1CCN(c2ncnc3sc(Cc4ccccc4)cc23)CC1.
What is the InChIKey of 4-(benzotriazol-1-yloxy)-1-[4-(6-benzylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one?
The InChIKey is GABLELBBJDEBNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7O2S/c35-25(11-6-16-36-34-24-10-5-4-9-23(24)30-31-34)32-12-14-33(15-13-32)26-22-18-21(37-27(22)29-19-28-26)17-20-7-2-1-3-8-20/h1-5,7-10,18-19H,6,11-17H2.
What are the key properties of 4-(benzotriazol-1-yloxy)-1-[4-(6-benzylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one?
4-(benzotriazol-1-yloxy)-1-[4-(6-benzylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one has a molecular weight of 513.63 g/mol, XLogP of 3.58, 8 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-benzylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 21062742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).