2-(1,3-benzoxazol-6-yl)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone

C21H21N3O3 — CID 110802161

IUPAC2-(1,3-benzoxazol-6-yl)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone
SMILESCc1ccccc1C(=O)N1CCN(C(=O)Cc2ccc3ncoc3c2)CC1
InChIInChI=1S/C21H21N3O3/c1-15-4-2-3-5-17(15)21(26)24-10-8-23(9-11-24)20(25)13-16-6-7-18-19(12-16)27-14-22-18/h2-7,12,14H,8-11,13H2,1H3
InChIKeyUOVXULNSPRMIQD-UHFFFAOYSA-N
MW363.42 g/mol
LogP2.66
Rot. Bonds3

About 2-(1,3-benzoxazol-6-yl)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone

2-(1,3-benzoxazol-6-yl)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone (PubChem CID 110802161) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-6-yl)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1,3-benzoxazol-6-yl)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone
PubChem CID110802161
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name2-(1,3-benzoxazol-6-yl)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone
SMILESCc1ccccc1C(=O)N1CCN(C(=O)Cc2ccc3ncoc3c2)CC1
InChIInChI=1S/C21H21N3O3/c1-15-4-2-3-5-17(15)21(26)24-10-8-23(9-11-24)20(25)13-16-6-7-18-19(12-16)27-14-22-18/h2-7,12,14H,8-11,13H2,1H3
InChIKeyUOVXULNSPRMIQD-UHFFFAOYSA-N
XLogP2.66
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-benzoxazol-6-yl-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]methanone
CID 110808019
2-(1,3-benzodioxol-5-yl)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone
CID 110802155
2-(1,3-benzoxazol-6-yl)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 110771798
2-(1,3-benzoxazol-6-yl)-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 110771800
2-(1,3-benzoxazol-6-yl)-1-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethanone
CID 110801713
2-(4-fluorophenyl)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone
CID 35371198
4-[2-(1,3-benzoxazol-6-yl)acetyl]-N-cyclohexylpiperazine-1-carboxamide
CID 110813129
1-[4-(1,3-benzoxazole-6-carbonyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 110802742
1-[4-(1,3-benzoxazole-6-carbonyl)piperazin-1-yl]-2-thiophen-2-ylethanone
CID 110802576
2-(1,3-benzoxazol-5-yl)-1-piperazin-1-ylethanone
CID 82497853
2-(1,3-benzoxazol-6-yl)-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 110771791
1-[4-(2-methylbenzoyl)piperazin-1-yl]butan-1-one
CID 110365357

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-6-yl)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(1,3-benzoxazol-6-yl)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone (CID 110802161) is 2-(1,3-benzoxazol-6-yl)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(1,3-benzoxazol-6-yl)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(1,3-benzoxazol-6-yl)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone is Cc1ccccc1C(=O)N1CCN(C(=O)Cc2ccc3ncoc3c2)CC1.
What is the InChIKey of 2-(1,3-benzoxazol-6-yl)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone?
The InChIKey is UOVXULNSPRMIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-15-4-2-3-5-17(15)21(26)24-10-8-23(9-11-24)20(25)13-16-6-7-18-19(12-16)27-14-22-18/h2-7,12,14H,8-11,13H2,1H3.
What are the key properties of 2-(1,3-benzoxazol-6-yl)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone?
2-(1,3-benzoxazol-6-yl)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone has a molecular weight of 363.42 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-6-yl)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 110802161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).