2-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one

C22H23N3O2S — CID 129186547

IUPAC2-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1Nc2ccccc2OC1CCN1CCN(c2cccc3sccc23)CC1
InChIInChI=1S/C22H23N3O2S/c26-22-20(27-19-6-2-1-4-17(19)23-22)8-10-24-11-13-25(14-12-24)18-5-3-7-21-16(18)9-15-28-21/h1-7,9,15,20H,8,10-14H2,(H,23,26)
InChIKeyGJTQRHFCZWUPOH-UHFFFAOYSA-N
MW393.51 g/mol
LogP3.81
Rot. Bonds4

About 2-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one

2-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one (PubChem CID 129186547) has the molecular formula C22H23N3O2S and a molecular weight of 393.51 g/mol. Its IUPAC name is 2-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one
PubChem CID129186547
Molecular FormulaC22H23N3O2S
Molecular Weight393.51 g/mol
Exact Mass393.15
IUPAC Name2-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1Nc2ccccc2OC1CCN1CCN(c2cccc3sccc23)CC1
InChIInChI=1S/C22H23N3O2S/c26-22-20(27-19-6-2-1-4-17(19)23-22)8-10-24-11-13-25(14-12-24)18-5-3-7-21-16(18)9-15-28-21/h1-7,9,15,20H,8,10-14H2,(H,23,26)
InChIKeyGJTQRHFCZWUPOH-UHFFFAOYSA-N
XLogP3.81
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one with MolForge

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Related Compounds

2-(2-piperazin-1-ylethyl)-4H-1,4-benzoxazin-3-one
CID 116990893
2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4H-1,4-benzoxazin-3-one
CID 14304624
2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethanamine
CID 91076986
2-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-7-nitro-4H-1,4-benzoxazin-3-one
CID 2766166
3-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethoxy]-1H-quinolin-2-one
CID 24963398
2-[4-[(3-oxo-4H-1,4-benzoxazin-2-yl)methyl]piperazin-1-yl]benzonitrile
CID 54212496
1-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-3,4-dihydroquinolin-2-one
CID 66884891
N-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]-2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetamide
CID 171647718
2-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-2-azaspiro[4.4]nonan-1-one
CID 90793426
2-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-3,4-dihydro-1H-isoquinoline
CID 69468370
8-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-quinolin-2-one
CID 146190417
(4aS)-2-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidine-1,3-dione
CID 177078543

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 2-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one (CID 129186547) is 2-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 2-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 2-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one is O=C1Nc2ccccc2OC1CCN1CCN(c2cccc3sccc23)CC1.
What is the InChIKey of 2-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is GJTQRHFCZWUPOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2S/c26-22-20(27-19-6-2-1-4-17(19)23-22)8-10-24-11-13-25(14-12-24)18-5-3-7-21-16(18)9-15-28-21/h1-7,9,15,20H,8,10-14H2,(H,23,26).
What are the key properties of 2-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one?
2-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 393.51 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 129186547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).