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

C29H29N3O4 — CID 3237858

IUPAC(4-benzhydrylpiperazin-1-yl)-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]methanone
SMILESCOc1ccc(-c2cc(C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)no2)cc1OC
InChIInChI=1S/C29H29N3O4/c1-34-25-14-13-23(19-27(25)35-2)26-20-24(30-36-26)29(33)32-17-15-31(16-18-32)28(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-14,19-20,28H,15-18H2,1-2H3
InChIKeyQZVNLRBBNPVAQJ-UHFFFAOYSA-N
MW483.57 g/mol
LogP4.91
Rot. Bonds7

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

(4-benzhydrylpiperazin-1-yl)-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]methanone (PubChem CID 3237858) has the molecular formula C29H29N3O4 and a molecular weight of 483.57 g/mol. Its IUPAC name is (4-benzhydrylpiperazin-1-yl)-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]methanone.

Molecular Properties

Compound Name(4-benzhydrylpiperazin-1-yl)-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]methanone
PubChem CID3237858
Molecular FormulaC29H29N3O4
Molecular Weight483.57 g/mol
Exact Mass483.22
IUPAC Name(4-benzhydrylpiperazin-1-yl)-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]methanone
SMILESCOc1ccc(-c2cc(C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)no2)cc1OC
InChIInChI=1S/C29H29N3O4/c1-34-25-14-13-23(19-27(25)35-2)26-20-24(30-36-26)29(33)32-17-15-31(16-18-32)28(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-14,19-20,28H,15-18H2,1-2H3
InChIKeyQZVNLRBBNPVAQJ-UHFFFAOYSA-N
XLogP4.91
TPSA68.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-benzhydrylpiperazin-1-yl)-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]methanone?
The IUPAC name of (4-benzhydrylpiperazin-1-yl)-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]methanone (CID 3237858) is (4-benzhydrylpiperazin-1-yl)-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]methanone.
What is the SMILES notation for (4-benzhydrylpiperazin-1-yl)-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]methanone?
The canonical SMILES for (4-benzhydrylpiperazin-1-yl)-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]methanone is COc1ccc(-c2cc(C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)no2)cc1OC.
What is the InChIKey of (4-benzhydrylpiperazin-1-yl)-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]methanone?
The InChIKey is QZVNLRBBNPVAQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O4/c1-34-25-14-13-23(19-27(25)35-2)26-20-24(30-36-26)29(33)32-17-15-31(16-18-32)28(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-14,19-20,28H,15-18H2,1-2H3.
What are the key properties of (4-benzhydrylpiperazin-1-yl)-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]methanone?
(4-benzhydrylpiperazin-1-yl)-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]methanone has a molecular weight of 483.57 g/mol, XLogP of 4.91, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzhydrylpiperazin-1-yl)-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]methanone is sourced from PubChem (CID 3237858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).