8-[4-(3-thiophen-2-ylpropanoyl)piperazin-1-yl]-4H-1,4-benzoxazin-3-one

C19H21N3O3S — CID 110664146

IUPAC8-[4-(3-thiophen-2-ylpropanoyl)piperazin-1-yl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2c(cccc2N2CCN(C(=O)CCc3cccs3)CC2)N1
InChIInChI=1S/C19H21N3O3S/c23-17-13-25-19-15(20-17)4-1-5-16(19)21-8-10-22(11-9-21)18(24)7-6-14-3-2-12-26-14/h1-5,12H,6-11,13H2,(H,20,23)
InChIKeyBDYBJERPJOCSRE-UHFFFAOYSA-N
MW371.46 g/mol
LogP2.36
Rot. Bonds4

About 8-[4-(3-thiophen-2-ylpropanoyl)piperazin-1-yl]-4H-1,4-benzoxazin-3-one

8-[4-(3-thiophen-2-ylpropanoyl)piperazin-1-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 110664146) has the molecular formula C19H21N3O3S and a molecular weight of 371.46 g/mol. Its IUPAC name is 8-[4-(3-thiophen-2-ylpropanoyl)piperazin-1-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name8-[4-(3-thiophen-2-ylpropanoyl)piperazin-1-yl]-4H-1,4-benzoxazin-3-one
PubChem CID110664146
Molecular FormulaC19H21N3O3S
Molecular Weight371.46 g/mol
Exact Mass371.13
IUPAC Name8-[4-(3-thiophen-2-ylpropanoyl)piperazin-1-yl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2c(cccc2N2CCN(C(=O)CCc3cccs3)CC2)N1
InChIInChI=1S/C19H21N3O3S/c23-17-13-25-19-15(20-17)4-1-5-16(19)21-8-10-22(11-9-21)18(24)7-6-14-3-2-12-26-14/h1-5,12H,6-11,13H2,(H,20,23)
InChIKeyBDYBJERPJOCSRE-UHFFFAOYSA-N
XLogP2.36
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-thiophen-2-ylbutan-1-one
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8-[4-(pyrazine-2-carbonyl)piperazin-1-yl]-4H-1,4-benzoxazin-3-one
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1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-thiophen-2-ylpropan-1-one
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1-[4-(2-nitrophenyl)piperazin-1-yl]-4-thiophen-2-ylbutan-1-one
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1-(4-pyridin-2-ylpiperazin-1-yl)-3-thiophen-2-ylpropan-1-one
CID 9119477
1-(4-hydroxypiperidin-1-yl)-3-thiophen-2-ylpropan-1-one
CID 43416005
1-[4-(2-oxopropyl)piperazin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 110665574
3-(3-chlorophenyl)-1-[4-(3-thiophen-2-ylpropanoyl)piperazin-1-yl]propan-1-one
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4-(3-thiophen-2-ylpropanoyl)-1,4-diazepan-2-one
CID 62897426
3-(3-fluorophenyl)-1-[4-(3-thiophen-2-ylpropanoyl)piperazin-1-yl]propan-1-one
CID 110604610
1-[4-(4,5-dimethyl-1,3-thiazol-2-yl)piperazin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 110710972
N-(6-fluoro-3-oxo-4H-1,4-benzoxazin-8-yl)-3-thiophen-2-ylpropanamide
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Frequently Asked Questions

What is the IUPAC name of 8-[4-(3-thiophen-2-ylpropanoyl)piperazin-1-yl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 8-[4-(3-thiophen-2-ylpropanoyl)piperazin-1-yl]-4H-1,4-benzoxazin-3-one (CID 110664146) is 8-[4-(3-thiophen-2-ylpropanoyl)piperazin-1-yl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 8-[4-(3-thiophen-2-ylpropanoyl)piperazin-1-yl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 8-[4-(3-thiophen-2-ylpropanoyl)piperazin-1-yl]-4H-1,4-benzoxazin-3-one is O=C1COc2c(cccc2N2CCN(C(=O)CCc3cccs3)CC2)N1.
What is the InChIKey of 8-[4-(3-thiophen-2-ylpropanoyl)piperazin-1-yl]-4H-1,4-benzoxazin-3-one?
The InChIKey is BDYBJERPJOCSRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3S/c23-17-13-25-19-15(20-17)4-1-5-16(19)21-8-10-22(11-9-21)18(24)7-6-14-3-2-12-26-14/h1-5,12H,6-11,13H2,(H,20,23).
What are the key properties of 8-[4-(3-thiophen-2-ylpropanoyl)piperazin-1-yl]-4H-1,4-benzoxazin-3-one?
8-[4-(3-thiophen-2-ylpropanoyl)piperazin-1-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 371.46 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(3-thiophen-2-ylpropanoyl)piperazin-1-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 110664146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).