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

C26H25N7O2S — CID 21062762

IUPAC4-(benzotriazol-1-yloxy)-1-[4-(6-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one
SMILESO=C(CCCOn1nnc2ccccc21)N1CCN(c2ncnc3sc(-c4ccccc4)cc23)CC1
InChIInChI=1S/C26H25N7O2S/c34-24(11-6-16-35-33-22-10-5-4-9-21(22)29-30-33)31-12-14-32(15-13-31)25-20-17-23(19-7-2-1-3-8-19)36-26(20)28-18-27-25/h1-5,7-10,17-18H,6,11-16H2
InChIKeySGMDVAPRIYEAHB-UHFFFAOYSA-N
MW499.60 g/mol
LogP3.66
Rot. Bonds7

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

4-(benzotriazol-1-yloxy)-1-[4-(6-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one (PubChem CID 21062762) has the molecular formula C26H25N7O2S and a molecular weight of 499.60 g/mol. Its IUPAC name is 4-(benzotriazol-1-yloxy)-1-[4-(6-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(benzotriazol-1-yloxy)-1-[4-(6-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one
PubChem CID21062762
Molecular FormulaC26H25N7O2S
Molecular Weight499.60 g/mol
Exact Mass499.18
IUPAC Name4-(benzotriazol-1-yloxy)-1-[4-(6-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one
SMILESO=C(CCCOn1nnc2ccccc21)N1CCN(c2ncnc3sc(-c4ccccc4)cc23)CC1
InChIInChI=1S/C26H25N7O2S/c34-24(11-6-16-35-33-22-10-5-4-9-21(22)29-30-33)31-12-14-32(15-13-31)25-20-17-23(19-7-2-1-3-8-19)36-26(20)28-18-27-25/h1-5,7-10,17-18H,6,11-16H2
InChIKeySGMDVAPRIYEAHB-UHFFFAOYSA-N
XLogP3.66
TPSA89.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.60
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-(benzotriazol-1-yloxy)-1-[4-(6-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(benzotriazol-1-yloxy)-1-[4-(6-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one?
The IUPAC name of 4-(benzotriazol-1-yloxy)-1-[4-(6-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one (CID 21062762) is 4-(benzotriazol-1-yloxy)-1-[4-(6-phenylthieno[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-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one?
The canonical SMILES for 4-(benzotriazol-1-yloxy)-1-[4-(6-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one is O=C(CCCOn1nnc2ccccc21)N1CCN(c2ncnc3sc(-c4ccccc4)cc23)CC1.
What is the InChIKey of 4-(benzotriazol-1-yloxy)-1-[4-(6-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one?
The InChIKey is SGMDVAPRIYEAHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N7O2S/c34-24(11-6-16-35-33-22-10-5-4-9-21(22)29-30-33)31-12-14-32(15-13-31)25-20-17-23(19-7-2-1-3-8-19)36-26(20)28-18-27-25/h1-5,7-10,17-18H,6,11-16H2.
What are the key properties of 4-(benzotriazol-1-yloxy)-1-[4-(6-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one?
4-(benzotriazol-1-yloxy)-1-[4-(6-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one has a molecular weight of 499.60 g/mol, XLogP of 3.66, 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-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 21062762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).