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

C35H33N3O3 — CID 100505048

IUPAC(4-benzhydrylpiperazin-1-yl)-[2-[5-(4-ethoxyphenyl)-1,3-oxazol-2-yl]phenyl]methanone
SMILESCCOc1ccc(-c2cnc(-c3ccccc3C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)o2)cc1
InChIInChI=1S/C35H33N3O3/c1-2-40-29-19-17-26(18-20-29)32-25-36-34(41-32)30-15-9-10-16-31(30)35(39)38-23-21-37(22-24-38)33(27-11-5-3-6-12-27)28-13-7-4-8-14-28/h3-20,25,33H,2,21-24H2,1H3
InChIKeyOZKJDCVIEMCVEE-UHFFFAOYSA-N
MW543.67 g/mol
LogP6.95
Rot. Bonds8

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

(4-benzhydrylpiperazin-1-yl)-[2-[5-(4-ethoxyphenyl)-1,3-oxazol-2-yl]phenyl]methanone (PubChem CID 100505048) has the molecular formula C35H33N3O3 and a molecular weight of 543.67 g/mol. Its IUPAC name is (4-benzhydrylpiperazin-1-yl)-[2-[5-(4-ethoxyphenyl)-1,3-oxazol-2-yl]phenyl]methanone.

Molecular Properties

Compound Name(4-benzhydrylpiperazin-1-yl)-[2-[5-(4-ethoxyphenyl)-1,3-oxazol-2-yl]phenyl]methanone
PubChem CID100505048
Molecular FormulaC35H33N3O3
Molecular Weight543.67 g/mol
Exact Mass543.25
IUPAC Name(4-benzhydrylpiperazin-1-yl)-[2-[5-(4-ethoxyphenyl)-1,3-oxazol-2-yl]phenyl]methanone
SMILESCCOc1ccc(-c2cnc(-c3ccccc3C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)o2)cc1
InChIInChI=1S/C35H33N3O3/c1-2-40-29-19-17-26(18-20-29)32-25-36-34(41-32)30-15-9-10-16-31(30)35(39)38-23-21-37(22-24-38)33(27-11-5-3-6-12-27)28-13-7-4-8-14-28/h3-20,25,33H,2,21-24H2,1H3
InChIKeyOZKJDCVIEMCVEE-UHFFFAOYSA-N
XLogP6.95
TPSA58.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.67
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[5-(4-ethoxyphenyl)-1,3-oxazol-2-yl]phenyl]-(4-methylpiperidin-1-yl)methanone
CID 100504958
(4-benzhydrylpiperazin-1-yl)-(2-ethoxyphenyl)methanone
CID 1070537
2-[5-(4-ethoxyphenyl)-1,3-oxazol-2-yl]-N-(2-methylpropyl)benzamide
CID 100503798
1-[2-(5-phenyl-1,3-oxazol-2-yl)benzoyl]piperidine-4-carboxylic acid
CID 119166332
3,4-dihydro-1H-isoquinolin-2-yl-[2-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]phenyl]methanone
CID 100503279
N-(2-ethylphenyl)-2-[4-[2-(5-phenyl-1,3-oxazol-2-yl)benzoyl]piperazin-1-yl]acetamide
CID 31800185
ethyl 4-[2-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]benzoyl]piperazine-1-carboxylate
CID 36759625
2-[5-(4-ethoxyphenyl)-1,3-oxazol-2-yl]-N-naphthalen-1-ylbenzamide
CID 100504250
2-[4-[2-[5-(4-methylphenyl)-1,3-oxazol-2-yl]benzoyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 30887702
[2-[5-(2,4-dimethoxyphenyl)-1,3-oxazol-2-yl]phenyl]-(4-ethylpiperazin-1-yl)methanone
CID 100508247
[2-(5-phenyl-1,3-oxazol-2-yl)phenyl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 17446724
N-(4-bromophenyl)-2-[5-(4-ethoxyphenyl)-1,3-oxazol-2-yl]benzamide
CID 100504365

Frequently Asked Questions

What is the IUPAC name of (4-benzhydrylpiperazin-1-yl)-[2-[5-(4-ethoxyphenyl)-1,3-oxazol-2-yl]phenyl]methanone?
The IUPAC name of (4-benzhydrylpiperazin-1-yl)-[2-[5-(4-ethoxyphenyl)-1,3-oxazol-2-yl]phenyl]methanone (CID 100505048) is (4-benzhydrylpiperazin-1-yl)-[2-[5-(4-ethoxyphenyl)-1,3-oxazol-2-yl]phenyl]methanone.
What is the SMILES notation for (4-benzhydrylpiperazin-1-yl)-[2-[5-(4-ethoxyphenyl)-1,3-oxazol-2-yl]phenyl]methanone?
The canonical SMILES for (4-benzhydrylpiperazin-1-yl)-[2-[5-(4-ethoxyphenyl)-1,3-oxazol-2-yl]phenyl]methanone is CCOc1ccc(-c2cnc(-c3ccccc3C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)o2)cc1.
What is the InChIKey of (4-benzhydrylpiperazin-1-yl)-[2-[5-(4-ethoxyphenyl)-1,3-oxazol-2-yl]phenyl]methanone?
The InChIKey is OZKJDCVIEMCVEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33N3O3/c1-2-40-29-19-17-26(18-20-29)32-25-36-34(41-32)30-15-9-10-16-31(30)35(39)38-23-21-37(22-24-38)33(27-11-5-3-6-12-27)28-13-7-4-8-14-28/h3-20,25,33H,2,21-24H2,1H3.
What are the key properties of (4-benzhydrylpiperazin-1-yl)-[2-[5-(4-ethoxyphenyl)-1,3-oxazol-2-yl]phenyl]methanone?
(4-benzhydrylpiperazin-1-yl)-[2-[5-(4-ethoxyphenyl)-1,3-oxazol-2-yl]phenyl]methanone has a molecular weight of 543.67 g/mol, XLogP of 6.95, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzhydrylpiperazin-1-yl)-[2-[5-(4-ethoxyphenyl)-1,3-oxazol-2-yl]phenyl]methanone is sourced from PubChem (CID 100505048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).