4-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-1,4-benzoxazin-3-one

C24H27N3O2S — CID 162646896

IUPAC4-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-1,4-benzoxazin-3-one
SMILESO=C1COc2ccccc2N1CCCCN1CCN(c2cccc3sccc23)CC1
InChIInChI=1S/C24H27N3O2S/c28-24-18-29-22-8-2-1-6-21(22)27(24)12-4-3-11-25-13-15-26(16-14-25)20-7-5-9-23-19(20)10-17-30-23/h1-2,5-10,17H,3-4,11-16,18H2
InChIKeySXEPPXITHUOXQU-UHFFFAOYSA-N
MW421.57 g/mol
LogP4.23
Rot. Bonds6

About 4-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-1,4-benzoxazin-3-one

4-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-1,4-benzoxazin-3-one (PubChem CID 162646896) has the molecular formula C24H27N3O2S and a molecular weight of 421.57 g/mol. Its IUPAC name is 4-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-1,4-benzoxazin-3-one
PubChem CID162646896
Molecular FormulaC24H27N3O2S
Molecular Weight421.57 g/mol
Exact Mass421.18
IUPAC Name4-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-1,4-benzoxazin-3-one
SMILESO=C1COc2ccccc2N1CCCCN1CCN(c2cccc3sccc23)CC1
InChIInChI=1S/C24H27N3O2S/c28-24-18-29-22-8-2-1-6-21(22)27(24)12-4-3-11-25-13-15-26(16-14-25)20-7-5-9-23-19(20)10-17-30-23/h1-2,5-10,17H,3-4,11-16,18H2
InChIKeySXEPPXITHUOXQU-UHFFFAOYSA-N
XLogP4.23
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.57
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[7-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 122172694
US10174011, Example 72
CID 129186525
US10174011, Example 78
CID 129186540
US10174011, Example 139
CID 138374890
1-(1-Benzothiophen-3-ylmethyl)-4-(2-ethoxyphenyl)piperazine
CID 11451022
7-[4-[4-(1-Benzothiophen-4-yl)piperazin-1-yl]butoxy]-1-methyl-3,4-dihydroquinolin-2-one
CID 11978816
6-[3-(4-benzo[b]thiophen-4-yl-piperazin-1-yl)propoxy]-3,4-dihydro-1H-quinolin-2-one
CID 11978817
7-{2-[2-(4-benzo[b]thiophen-4-yl-piperazin-1-yl)ethoxy]ethoxy}-3,4-dihydro-1H-quinolin-2-one
CID 66885287
6-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
CID 66886115
1-[6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 122172693
8-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
CID 122172711
US10174011, Example 66
CID 129186521

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-1,4-benzoxazin-3-one?
The IUPAC name of 4-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-1,4-benzoxazin-3-one (CID 162646896) is 4-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-1,4-benzoxazin-3-one is O=C1COc2ccccc2N1CCCCN1CCN(c2cccc3sccc23)CC1.
What is the InChIKey of 4-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-1,4-benzoxazin-3-one?
The InChIKey is SXEPPXITHUOXQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O2S/c28-24-18-29-22-8-2-1-6-21(22)27(24)12-4-3-11-25-13-15-26(16-14-25)20-7-5-9-23-19(20)10-17-30-23/h1-2,5-10,17H,3-4,11-16,18H2.
What are the key properties of 4-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-1,4-benzoxazin-3-one?
4-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-1,4-benzoxazin-3-one has a molecular weight of 421.57 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 162646896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).