1-[4-(1,3-benzoxazole-6-carbonyl)piperazin-1-yl]-3-phenylpropan-1-one

C21H21N3O3 — CID 110802742

IUPAC1-[4-(1,3-benzoxazole-6-carbonyl)piperazin-1-yl]-3-phenylpropan-1-one
SMILESO=C(CCc1ccccc1)N1CCN(C(=O)c2ccc3ncoc3c2)CC1
InChIInChI=1S/C21H21N3O3/c25-20(9-6-16-4-2-1-3-5-16)23-10-12-24(13-11-23)21(26)17-7-8-18-19(14-17)27-15-22-18/h1-5,7-8,14-15H,6,9-13H2
InChIKeyMGZOLQGTRUROGS-UHFFFAOYSA-N
MW363.42 g/mol
LogP2.74
Rot. Bonds4

About 1-[4-(1,3-benzoxazole-6-carbonyl)piperazin-1-yl]-3-phenylpropan-1-one

1-[4-(1,3-benzoxazole-6-carbonyl)piperazin-1-yl]-3-phenylpropan-1-one (PubChem CID 110802742) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is 1-[4-(1,3-benzoxazole-6-carbonyl)piperazin-1-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[4-(1,3-benzoxazole-6-carbonyl)piperazin-1-yl]-3-phenylpropan-1-one
PubChem CID110802742
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name1-[4-(1,3-benzoxazole-6-carbonyl)piperazin-1-yl]-3-phenylpropan-1-one
SMILESO=C(CCc1ccccc1)N1CCN(C(=O)c2ccc3ncoc3c2)CC1
InChIInChI=1S/C21H21N3O3/c25-20(9-6-16-4-2-1-3-5-16)23-10-12-24(13-11-23)21(26)17-7-8-18-19(14-17)27-15-22-18/h1-5,7-8,14-15H,6,9-13H2
InChIKeyMGZOLQGTRUROGS-UHFFFAOYSA-N
XLogP2.74
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(2,3-dimethylquinoxaline-6-carbonyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 48866719
1-[4-(1,3-benzoxazole-6-carbonyl)piperazin-1-yl]-2-thiophen-2-ylethanone
CID 110802576
1-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 48866980
1-[4-(4-tert-butylbenzoyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 108536427
1,3-benzoxazol-6-yl-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]methanone
CID 110808019
1-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 110364923
1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one
CID 110798353
[4-(1,3-benzoxazole-6-carbonyl)piperazin-1-yl]-cyclobutylmethanone
CID 110803826
4-[3-[4-(3-fluorobenzoyl)piperazin-1-yl]-3-oxopropyl]benzoic acid
CID 119184995
1-(1,3-benzoxazole-6-carbonyl)piperidine-4-carboxamide
CID 110765057
1-(4-benzoylpiperazin-1-yl)-3-(4-methylphenyl)propan-1-one
CID 18121411
[3-[4-(3-phenylpropanoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108543536

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzoxazole-6-carbonyl)piperazin-1-yl]-3-phenylpropan-1-one?
The IUPAC name of 1-[4-(1,3-benzoxazole-6-carbonyl)piperazin-1-yl]-3-phenylpropan-1-one (CID 110802742) is 1-[4-(1,3-benzoxazole-6-carbonyl)piperazin-1-yl]-3-phenylpropan-1-one.
What is the SMILES notation for 1-[4-(1,3-benzoxazole-6-carbonyl)piperazin-1-yl]-3-phenylpropan-1-one?
The canonical SMILES for 1-[4-(1,3-benzoxazole-6-carbonyl)piperazin-1-yl]-3-phenylpropan-1-one is O=C(CCc1ccccc1)N1CCN(C(=O)c2ccc3ncoc3c2)CC1.
What is the InChIKey of 1-[4-(1,3-benzoxazole-6-carbonyl)piperazin-1-yl]-3-phenylpropan-1-one?
The InChIKey is MGZOLQGTRUROGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3/c25-20(9-6-16-4-2-1-3-5-16)23-10-12-24(13-11-23)21(26)17-7-8-18-19(14-17)27-15-22-18/h1-5,7-8,14-15H,6,9-13H2.
What are the key properties of 1-[4-(1,3-benzoxazole-6-carbonyl)piperazin-1-yl]-3-phenylpropan-1-one?
1-[4-(1,3-benzoxazole-6-carbonyl)piperazin-1-yl]-3-phenylpropan-1-one has a molecular weight of 363.42 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzoxazole-6-carbonyl)piperazin-1-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 110802742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).