1-(4-benzhydrylpiperazin-1-yl)-2-[(Z)-1-thiophen-2-ylethylideneamino]oxyethanone

C25H27N3O2S — CID 6381091

IUPAC1-(4-benzhydrylpiperazin-1-yl)-2-[(Z)-1-thiophen-2-ylethylideneamino]oxyethanone
SMILESC/C(=N/OCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)c1cccs1
InChIInChI=1S/C25H27N3O2S/c1-20(23-13-8-18-31-23)26-30-19-24(29)27-14-16-28(17-15-27)25(21-9-4-2-5-10-21)22-11-6-3-7-12-22/h2-13,18,25H,14-17,19H2,1H3/b26-20-
InChIKeyJTEPWNNIAPRRSX-QOMWVZHYSA-N
MW433.58 g/mol
LogP4.42
Rot. Bonds7

About 1-(4-benzhydrylpiperazin-1-yl)-2-[(Z)-1-thiophen-2-ylethylideneamino]oxyethanone

1-(4-benzhydrylpiperazin-1-yl)-2-[(Z)-1-thiophen-2-ylethylideneamino]oxyethanone (PubChem CID 6381091) has the molecular formula C25H27N3O2S and a molecular weight of 433.58 g/mol. Its IUPAC name is 1-(4-benzhydrylpiperazin-1-yl)-2-[(Z)-1-thiophen-2-ylethylideneamino]oxyethanone.

Molecular Properties

Compound Name1-(4-benzhydrylpiperazin-1-yl)-2-[(Z)-1-thiophen-2-ylethylideneamino]oxyethanone
PubChem CID6381091
Molecular FormulaC25H27N3O2S
Molecular Weight433.58 g/mol
Exact Mass433.18
IUPAC Name1-(4-benzhydrylpiperazin-1-yl)-2-[(Z)-1-thiophen-2-ylethylideneamino]oxyethanone
SMILESC/C(=N/OCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)c1cccs1
InChIInChI=1S/C25H27N3O2S/c1-20(23-13-8-18-31-23)26-30-19-24(29)27-14-16-28(17-15-27)25(21-9-4-2-5-10-21)22-11-6-3-7-12-22/h2-13,18,25H,14-17,19H2,1H3/b26-20-
InChIKeyJTEPWNNIAPRRSX-QOMWVZHYSA-N
XLogP4.42
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.58
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-2-[(Z)-1-thiophen-2-ylethylideneamino]oxyethanone?
The IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-2-[(Z)-1-thiophen-2-ylethylideneamino]oxyethanone (CID 6381091) is 1-(4-benzhydrylpiperazin-1-yl)-2-[(Z)-1-thiophen-2-ylethylideneamino]oxyethanone.
What is the SMILES notation for 1-(4-benzhydrylpiperazin-1-yl)-2-[(Z)-1-thiophen-2-ylethylideneamino]oxyethanone?
The canonical SMILES for 1-(4-benzhydrylpiperazin-1-yl)-2-[(Z)-1-thiophen-2-ylethylideneamino]oxyethanone is C/C(=N/OCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)c1cccs1.
What is the InChIKey of 1-(4-benzhydrylpiperazin-1-yl)-2-[(Z)-1-thiophen-2-ylethylideneamino]oxyethanone?
The InChIKey is JTEPWNNIAPRRSX-QOMWVZHYSA-N. The full InChI is InChI=1S/C25H27N3O2S/c1-20(23-13-8-18-31-23)26-30-19-24(29)27-14-16-28(17-15-27)25(21-9-4-2-5-10-21)22-11-6-3-7-12-22/h2-13,18,25H,14-17,19H2,1H3/b26-20-.
What are the key properties of 1-(4-benzhydrylpiperazin-1-yl)-2-[(Z)-1-thiophen-2-ylethylideneamino]oxyethanone?
1-(4-benzhydrylpiperazin-1-yl)-2-[(Z)-1-thiophen-2-ylethylideneamino]oxyethanone has a molecular weight of 433.58 g/mol, XLogP of 4.42, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzhydrylpiperazin-1-yl)-2-[(Z)-1-thiophen-2-ylethylideneamino]oxyethanone is sourced from PubChem (CID 6381091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).