2-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-2-azaspiro[4.4]nonan-1-one

C24H33N3OS — CID 90793426

IUPAC2-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-2-azaspiro[4.4]nonan-1-one
SMILESO=C1N(CCCCN2CCN(c3cccc4sccc34)CC2)CCC12CCCC2
InChIInChI=1S/C24H33N3OS/c28-23-24(9-1-2-10-24)11-14-27(23)13-4-3-12-25-15-17-26(18-16-25)21-6-5-7-22-20(21)8-19-29-22/h5-8,19H,1-4,9-18H2
InChIKeyYBHYHWSISDLWNY-UHFFFAOYSA-N
MW411.62 g/mol
LogP4.60
Rot. Bonds6

About 2-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-2-azaspiro[4.4]nonan-1-one

2-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-2-azaspiro[4.4]nonan-1-one (PubChem CID 90793426) has the molecular formula C24H33N3OS and a molecular weight of 411.62 g/mol. Its IUPAC name is 2-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-2-azaspiro[4.4]nonan-1-one.

Molecular Properties

Compound Name2-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-2-azaspiro[4.4]nonan-1-one
PubChem CID90793426
Molecular FormulaC24H33N3OS
Molecular Weight411.62 g/mol
Exact Mass411.23
IUPAC Name2-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-2-azaspiro[4.4]nonan-1-one
SMILESO=C1N(CCCCN2CCN(c3cccc4sccc34)CC2)CCC12CCCC2
InChIInChI=1S/C24H33N3OS/c28-23-24(9-1-2-10-24)11-14-27(23)13-4-3-12-25-15-17-26(18-16-25)21-6-5-7-22-20(21)8-19-29-22/h5-8,19H,1-4,9-18H2
InChIKeyYBHYHWSISDLWNY-UHFFFAOYSA-N
XLogP4.60
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.62
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]azepan-2-one
CID 24880921
(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
2-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-3,4-dihydro-1H-isoquinoline
CID 69468370
2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethanamine
CID 91076986
1-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-3,4-dihydroquinolin-2-one
CID 66884891
1-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-3-(4-iodobutyl)pyrrolidin-2-one;hydrochloride
CID 69099246
7-[5-[4-(1-benzothiophen-4-yl)piperazin-1-yl]pentyl]-1H-quinolin-2-one
CID 126682543
8-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1H-quinolin-2-one
CID 134148608
N-[5-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propyl]-2-oxo-3,4-dihydro-1H-quinolin-8-yl]acetamide
CID 155803109
N-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-N-ethyl-2-sulfanylacetamide
CID 87693852
4-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]cyclohexane-1-carboxylic acid
CID 57499606
7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]-1-hydroxybutoxy]-1H-quinolin-2-one
CID 134391639

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-2-azaspiro[4.4]nonan-1-one?
The IUPAC name of 2-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-2-azaspiro[4.4]nonan-1-one (CID 90793426) is 2-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-2-azaspiro[4.4]nonan-1-one.
What is the SMILES notation for 2-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-2-azaspiro[4.4]nonan-1-one?
The canonical SMILES for 2-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-2-azaspiro[4.4]nonan-1-one is O=C1N(CCCCN2CCN(c3cccc4sccc34)CC2)CCC12CCCC2.
What is the InChIKey of 2-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-2-azaspiro[4.4]nonan-1-one?
The InChIKey is YBHYHWSISDLWNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3OS/c28-23-24(9-1-2-10-24)11-14-27(23)13-4-3-12-25-15-17-26(18-16-25)21-6-5-7-22-20(21)8-19-29-22/h5-8,19H,1-4,9-18H2.
What are the key properties of 2-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-2-azaspiro[4.4]nonan-1-one?
2-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-2-azaspiro[4.4]nonan-1-one has a molecular weight of 411.62 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-2-azaspiro[4.4]nonan-1-one is sourced from PubChem (CID 90793426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).