(4-benzylpiperazin-1-yl)-(2-methyl-1,3-benzoxazol-6-yl)methanone

C20H21N3O2 — CID 110765233

IUPAC(4-benzylpiperazin-1-yl)-(2-methyl-1,3-benzoxazol-6-yl)methanone
SMILESCc1nc2ccc(C(=O)N3CCN(Cc4ccccc4)CC3)cc2o1
InChIInChI=1S/C20H21N3O2/c1-15-21-18-8-7-17(13-19(18)25-15)20(24)23-11-9-22(10-12-23)14-16-5-3-2-4-6-16/h2-8,13H,9-12,14H2,1H3
InChIKeyZWFVBOOFAAAQQR-UHFFFAOYSA-N
MW335.41 g/mol
LogP3.09
Rot. Bonds3

About (4-benzylpiperazin-1-yl)-(2-methyl-1,3-benzoxazol-6-yl)methanone

(4-benzylpiperazin-1-yl)-(2-methyl-1,3-benzoxazol-6-yl)methanone (PubChem CID 110765233) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-(2-methyl-1,3-benzoxazol-6-yl)methanone.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-(2-methyl-1,3-benzoxazol-6-yl)methanone
PubChem CID110765233
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC Name(4-benzylpiperazin-1-yl)-(2-methyl-1,3-benzoxazol-6-yl)methanone
SMILESCc1nc2ccc(C(=O)N3CCN(Cc4ccccc4)CC3)cc2o1
InChIInChI=1S/C20H21N3O2/c1-15-21-18-8-7-17(13-19(18)25-15)20(24)23-11-9-22(10-12-23)14-16-5-3-2-4-6-16/h2-8,13H,9-12,14H2,1H3
InChIKeyZWFVBOOFAAAQQR-UHFFFAOYSA-N
XLogP3.09
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-methyl-1,3-benzoxazol-6-yl)-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110816041
(4-ethylsulfonyl-1,4-diazepan-1-yl)-(2-methyl-1,3-benzoxazol-6-yl)methanone
CID 110810122
(4-benzylpiperazin-1-yl)-(2-ethyl-3H-benzimidazol-5-yl)methanone
CID 110765544
cyclopropyl-[4-(2-methyl-1,3-benzoxazole-6-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110806533
(4-butylsulfonylpiperazin-1-yl)-(2-methyl-1,3-benzoxazol-6-yl)methanone
CID 110805000
(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(2-methyl-1,3-benzoxazol-6-yl)methanone
CID 171941761
(4-benzylpiperazin-1-yl)-(1-methylbenzimidazol-5-yl)methanone
CID 95967887
1,3-benzodioxol-5-yl-(4-benzylpiperazin-1-yl)methanone
CID 803605
(4-benzyl-1,4-diazepan-1-yl)-(3,4-dichlorophenyl)methanone
CID 23969197
(3-aminophenyl)-(4-benzylpiperazin-1-yl)methanone;dihydrochloride
CID 119826758
(4-benzyl-1,4-diazepan-1-yl)-(4-methylphenyl)methanone
CID 23738787
1-(4-benzylpiperazin-1-yl)-2-(2,4-dimethyl-1,3-oxazol-5-yl)ethanone
CID 110680052

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-1-yl)-(2-methyl-1,3-benzoxazol-6-yl)methanone?
The IUPAC name of (4-benzylpiperazin-1-yl)-(2-methyl-1,3-benzoxazol-6-yl)methanone (CID 110765233) is (4-benzylpiperazin-1-yl)-(2-methyl-1,3-benzoxazol-6-yl)methanone.
What is the SMILES notation for (4-benzylpiperazin-1-yl)-(2-methyl-1,3-benzoxazol-6-yl)methanone?
The canonical SMILES for (4-benzylpiperazin-1-yl)-(2-methyl-1,3-benzoxazol-6-yl)methanone is Cc1nc2ccc(C(=O)N3CCN(Cc4ccccc4)CC3)cc2o1.
What is the InChIKey of (4-benzylpiperazin-1-yl)-(2-methyl-1,3-benzoxazol-6-yl)methanone?
The InChIKey is ZWFVBOOFAAAQQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2/c1-15-21-18-8-7-17(13-19(18)25-15)20(24)23-11-9-22(10-12-23)14-16-5-3-2-4-6-16/h2-8,13H,9-12,14H2,1H3.
What are the key properties of (4-benzylpiperazin-1-yl)-(2-methyl-1,3-benzoxazol-6-yl)methanone?
(4-benzylpiperazin-1-yl)-(2-methyl-1,3-benzoxazol-6-yl)methanone has a molecular weight of 335.41 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-1-yl)-(2-methyl-1,3-benzoxazol-6-yl)methanone is sourced from PubChem (CID 110765233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).