5-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-1,2-oxazol-3-one

C18H21N3O5 — CID 118792873

IUPAC5-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-1,2-oxazol-3-one
SMILESO=C(CCc1cc(=O)[nH]o1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C18H21N3O5/c22-17-10-14(26-19-17)2-4-18(23)21-7-5-20(6-8-21)11-13-1-3-15-16(9-13)25-12-24-15/h1,3,9-10H,2,4-8,11-12H2,(H,19,22)
InChIKeyZCCWWIBGBNLXDD-UHFFFAOYSA-N
MW359.38 g/mol
LogP0.97
Rot. Bonds5

About 5-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-1,2-oxazol-3-one

5-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-1,2-oxazol-3-one (PubChem CID 118792873) has the molecular formula C18H21N3O5 and a molecular weight of 359.38 g/mol. Its IUPAC name is 5-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-1,2-oxazol-3-one.

Molecular Properties

Compound Name5-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-1,2-oxazol-3-one
PubChem CID118792873
Molecular FormulaC18H21N3O5
Molecular Weight359.38 g/mol
Exact Mass359.15
IUPAC Name5-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-1,2-oxazol-3-one
SMILESO=C(CCc1cc(=O)[nH]o1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C18H21N3O5/c22-17-10-14(26-19-17)2-4-18(23)21-7-5-20(6-8-21)11-13-1-3-15-16(9-13)25-12-24-15/h1,3,9-10H,2,4-8,11-12H2,(H,19,22)
InChIKeyZCCWWIBGBNLXDD-UHFFFAOYSA-N
XLogP0.97
TPSA88.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-1,2-oxazol-3-one with MolForge

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Related Compounds

1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]hexan-1-one
CID 3309155
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2,3-dichlorophenyl)propan-1-one
CID 39717956
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one
CID 4807028
3-(1,3-benzodioxol-5-yl)-1-(4-benzyl-1,4-diazepan-1-yl)propan-1-one
CID 30469965
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[(4-fluorophenyl)methylsulfanyl]ethanone
CID 17460963
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-(2-methylphenyl)butan-1-one
CID 110413622
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(4-methylpiperidin-1-yl)propan-1-one
CID 109014526
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-morpholin-4-ylethanone
CID 2315916
1-(4-benzylpiperazin-1-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one
CID 17496921
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-phenylsulfanylethanone
CID 4807041
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-pyridin-2-ylethanone
CID 15055623
3-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one
CID 113195201

Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-1,2-oxazol-3-one?
The IUPAC name of 5-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-1,2-oxazol-3-one (CID 118792873) is 5-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-1,2-oxazol-3-one.
What is the SMILES notation for 5-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-1,2-oxazol-3-one?
The canonical SMILES for 5-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-1,2-oxazol-3-one is O=C(CCc1cc(=O)[nH]o1)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 5-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-1,2-oxazol-3-one?
The InChIKey is ZCCWWIBGBNLXDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5/c22-17-10-14(26-19-17)2-4-18(23)21-7-5-20(6-8-21)11-13-1-3-15-16(9-13)25-12-24-15/h1,3,9-10H,2,4-8,11-12H2,(H,19,22).
What are the key properties of 5-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-1,2-oxazol-3-one?
5-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-1,2-oxazol-3-one has a molecular weight of 359.38 g/mol, XLogP of 0.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-1,2-oxazol-3-one is sourced from PubChem (CID 118792873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).