(4-benzhydrylpiperazin-1-yl)-[5-(3-hydroxyphenyl)-1,2-oxazol-3-yl]methanone

C27H25N3O3 — CID 5309420

IUPAC(4-benzhydrylpiperazin-1-yl)-[5-(3-hydroxyphenyl)-1,2-oxazol-3-yl]methanone
SMILESO=C(c1cc(-c2cccc(O)c2)on1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C27H25N3O3/c31-23-13-7-12-22(18-23)25-19-24(28-33-25)27(32)30-16-14-29(15-17-30)26(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-13,18-19,26,31H,14-17H2
InChIKeyMVOAMHJMSMWMRC-UHFFFAOYSA-N
MW439.52 g/mol
LogP4.59
Rot. Bonds5

About (4-benzhydrylpiperazin-1-yl)-[5-(3-hydroxyphenyl)-1,2-oxazol-3-yl]methanone

(4-benzhydrylpiperazin-1-yl)-[5-(3-hydroxyphenyl)-1,2-oxazol-3-yl]methanone (PubChem CID 5309420) has the molecular formula C27H25N3O3 and a molecular weight of 439.52 g/mol. Its IUPAC name is (4-benzhydrylpiperazin-1-yl)-[5-(3-hydroxyphenyl)-1,2-oxazol-3-yl]methanone.

Molecular Properties

Compound Name(4-benzhydrylpiperazin-1-yl)-[5-(3-hydroxyphenyl)-1,2-oxazol-3-yl]methanone
PubChem CID5309420
Molecular FormulaC27H25N3O3
Molecular Weight439.52 g/mol
Exact Mass439.19
IUPAC Name(4-benzhydrylpiperazin-1-yl)-[5-(3-hydroxyphenyl)-1,2-oxazol-3-yl]methanone
SMILESO=C(c1cc(-c2cccc(O)c2)on1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C27H25N3O3/c31-23-13-7-12-22(18-23)25-19-24(28-33-25)27(32)30-16-14-29(15-17-30)26(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-13,18-19,26,31H,14-17H2
InChIKeyMVOAMHJMSMWMRC-UHFFFAOYSA-N
XLogP4.59
TPSA69.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-benzhydrylpiperazin-1-yl)-[5-(3-hydroxyphenyl)-1,2-oxazol-3-yl]methanone?
The IUPAC name of (4-benzhydrylpiperazin-1-yl)-[5-(3-hydroxyphenyl)-1,2-oxazol-3-yl]methanone (CID 5309420) is (4-benzhydrylpiperazin-1-yl)-[5-(3-hydroxyphenyl)-1,2-oxazol-3-yl]methanone.
What is the SMILES notation for (4-benzhydrylpiperazin-1-yl)-[5-(3-hydroxyphenyl)-1,2-oxazol-3-yl]methanone?
The canonical SMILES for (4-benzhydrylpiperazin-1-yl)-[5-(3-hydroxyphenyl)-1,2-oxazol-3-yl]methanone is O=C(c1cc(-c2cccc(O)c2)on1)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of (4-benzhydrylpiperazin-1-yl)-[5-(3-hydroxyphenyl)-1,2-oxazol-3-yl]methanone?
The InChIKey is MVOAMHJMSMWMRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O3/c31-23-13-7-12-22(18-23)25-19-24(28-33-25)27(32)30-16-14-29(15-17-30)26(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-13,18-19,26,31H,14-17H2.
What are the key properties of (4-benzhydrylpiperazin-1-yl)-[5-(3-hydroxyphenyl)-1,2-oxazol-3-yl]methanone?
(4-benzhydrylpiperazin-1-yl)-[5-(3-hydroxyphenyl)-1,2-oxazol-3-yl]methanone has a molecular weight of 439.52 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzhydrylpiperazin-1-yl)-[5-(3-hydroxyphenyl)-1,2-oxazol-3-yl]methanone is sourced from PubChem (CID 5309420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).