(4-benzhydrylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone

C25H27N3O2 — CID 3242141

IUPAC(4-benzhydrylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
SMILESO=C(c1noc2c1CCCC2)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C25H27N3O2/c29-25(23-21-13-7-8-14-22(21)30-26-23)28-17-15-27(16-18-28)24(19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-6,9-12,24H,7-8,13-18H2
InChIKeyXFFSLLKMZDCGHU-UHFFFAOYSA-N
MW401.51 g/mol
LogP4.10
Rot. Bonds4

About (4-benzhydrylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone

(4-benzhydrylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone (PubChem CID 3242141) has the molecular formula C25H27N3O2 and a molecular weight of 401.51 g/mol. Its IUPAC name is (4-benzhydrylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone.

Molecular Properties

Compound Name(4-benzhydrylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
PubChem CID3242141
Molecular FormulaC25H27N3O2
Molecular Weight401.51 g/mol
Exact Mass401.21
IUPAC Name(4-benzhydrylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
SMILESO=C(c1noc2c1CCCC2)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C25H27N3O2/c29-25(23-21-13-7-8-14-22(21)30-26-23)28-17-15-27(16-18-28)24(19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-6,9-12,24H,7-8,13-18H2
InChIKeyXFFSLLKMZDCGHU-UHFFFAOYSA-N
XLogP4.10
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4-benzhydrylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone 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-benzhydrylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone?
The IUPAC name of (4-benzhydrylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone (CID 3242141) is (4-benzhydrylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone.
What is the SMILES notation for (4-benzhydrylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone?
The canonical SMILES for (4-benzhydrylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone is O=C(c1noc2c1CCCC2)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of (4-benzhydrylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone?
The InChIKey is XFFSLLKMZDCGHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O2/c29-25(23-21-13-7-8-14-22(21)30-26-23)28-17-15-27(16-18-28)24(19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-6,9-12,24H,7-8,13-18H2.
What are the key properties of (4-benzhydrylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone?
(4-benzhydrylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone has a molecular weight of 401.51 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzhydrylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone is sourced from PubChem (CID 3242141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).