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

C28H27N3O3 — CID 3241945

IUPAC(4-benzhydrylpiperazin-1-yl)-[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methanone
SMILESCOc1cccc(-c2cc(C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)no2)c1
InChIInChI=1S/C28H27N3O3/c1-33-24-14-8-13-23(19-24)26-20-25(29-34-26)28(32)31-17-15-30(16-18-31)27(21-9-4-2-5-10-21)22-11-6-3-7-12-22/h2-14,19-20,27H,15-18H2,1H3
InChIKeyHTSFFLKGORIPPA-UHFFFAOYSA-N
MW453.54 g/mol
LogP4.90
Rot. Bonds6

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

(4-benzhydrylpiperazin-1-yl)-[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methanone (PubChem CID 3241945) has the molecular formula C28H27N3O3 and a molecular weight of 453.54 g/mol. Its IUPAC name is (4-benzhydrylpiperazin-1-yl)-[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methanone.

Molecular Properties

Compound Name(4-benzhydrylpiperazin-1-yl)-[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methanone
PubChem CID3241945
Molecular FormulaC28H27N3O3
Molecular Weight453.54 g/mol
Exact Mass453.21
IUPAC Name(4-benzhydrylpiperazin-1-yl)-[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methanone
SMILESCOc1cccc(-c2cc(C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)no2)c1
InChIInChI=1S/C28H27N3O3/c1-33-24-14-8-13-23(19-24)26-20-25(29-34-26)28(32)31-17-15-30(16-18-31)27(21-9-4-2-5-10-21)22-11-6-3-7-12-22/h2-14,19-20,27H,15-18H2,1H3
InChIKeyHTSFFLKGORIPPA-UHFFFAOYSA-N
XLogP4.90
TPSA58.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Morpholin-4-yl-(5-p-tolyl-isoxazol-3-yl)-methanone
CID 1093793
5-(4-Methoxyphenyl)-3-[(pyrrolidin-1-yl)carbonyl]-1,2-oxazole
CID 6619182
4-{[5-(4-Methoxyphenyl)-1,2-oxazol-3-yl]carbonyl}morpholine
CID 17252835
N-cyclohexyl-5-(4-methylphenyl)-3-isoxazolecarboxamide
CID 1093785
Azepan-1-yl-(5-p-tolyl-isoxazol-3-yl)-methanone
CID 1093787
N-(4-methoxyphenyl)-5-phenyl-1,2-oxazole-3-carboxamide
CID 1093730
5-Phenylisoxazol-3-yl 4-phenylpiperazinyl ketone
CID 1250455
N-[(1S)-2-[(4-methoxy-2,5-dimethylphenyl)methylamino]-1-phenylethyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 118796836
N-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide
CID 1093771
N-cyclohexyl-N-methyl-5-phenyl-1,2-oxazole-3-carboxamide
CID 3158158
5-(3-methoxyphenyl)-N-(4-methoxyphenyl)-1,2-oxazole-3-carboxamide
CID 3494857
N-cyclohexyl-5-(3-methoxyphenyl)-1,2-oxazole-3-carboxamide
CID 3686576

Frequently Asked Questions

What is the IUPAC name of (4-benzhydrylpiperazin-1-yl)-[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methanone?
The IUPAC name of (4-benzhydrylpiperazin-1-yl)-[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methanone (CID 3241945) is (4-benzhydrylpiperazin-1-yl)-[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methanone.
What is the SMILES notation for (4-benzhydrylpiperazin-1-yl)-[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methanone?
The canonical SMILES for (4-benzhydrylpiperazin-1-yl)-[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methanone is COc1cccc(-c2cc(C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)no2)c1.
What is the InChIKey of (4-benzhydrylpiperazin-1-yl)-[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methanone?
The InChIKey is HTSFFLKGORIPPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O3/c1-33-24-14-8-13-23(19-24)26-20-25(29-34-26)28(32)31-17-15-30(16-18-31)27(21-9-4-2-5-10-21)22-11-6-3-7-12-22/h2-14,19-20,27H,15-18H2,1H3.
What are the key properties of (4-benzhydrylpiperazin-1-yl)-[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methanone?
(4-benzhydrylpiperazin-1-yl)-[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methanone has a molecular weight of 453.54 g/mol, XLogP of 4.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzhydrylpiperazin-1-yl)-[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methanone is sourced from PubChem (CID 3241945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).