1-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-3,4-dihydroquinolin-2-one

C25H29N3OS — CID 66884891

IUPAC1-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-3,4-dihydroquinolin-2-one
SMILESO=C1CCc2ccccc2N1CCCCN1CCN(c2cccc3sccc23)CC1
InChIInChI=1S/C25H29N3OS/c29-25-11-10-20-6-1-2-7-22(20)28(25)14-4-3-13-26-15-17-27(18-16-26)23-8-5-9-24-21(23)12-19-30-24/h1-2,5-9,12,19H,3-4,10-11,13-18H2
InChIKeyYFZQHYRTAYCBIY-UHFFFAOYSA-N
MW419.59 g/mol
LogP4.78
Rot. Bonds6

About 1-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-3,4-dihydroquinolin-2-one

1-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-3,4-dihydroquinolin-2-one (PubChem CID 66884891) has the molecular formula C25H29N3OS and a molecular weight of 419.59 g/mol. Its IUPAC name is 1-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-3,4-dihydroquinolin-2-one.

Molecular Properties

Compound Name1-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-3,4-dihydroquinolin-2-one
PubChem CID66884891
Molecular FormulaC25H29N3OS
Molecular Weight419.59 g/mol
Exact Mass419.20
IUPAC Name1-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-3,4-dihydroquinolin-2-one
SMILESO=C1CCc2ccccc2N1CCCCN1CCN(c2cccc3sccc23)CC1
InChIInChI=1S/C25H29N3OS/c29-25-11-10-20-6-1-2-7-22(20)28(25)14-4-3-13-26-15-17-27(18-16-26)23-8-5-9-24-21(23)12-19-30-24/h1-2,5-9,12,19H,3-4,10-11,13-18H2
InChIKeyYFZQHYRTAYCBIY-UHFFFAOYSA-N
XLogP4.78
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.59
LogP ≤ 54.78
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

2-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-3,4-dihydro-1H-isoquinoline
CID 69468370
18-[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]octadecanoic acid
CID 71295568
(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
1-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]azepan-2-one
CID 24880921
7-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-1-methyl-3,4-dihydroquinolin-2-one
CID 138374883
5-[[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methoxy]-5-oxopentanoic acid
CID 151864058
[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl] dihydrogen phosphate
CID 89435547
[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl hexadecyl carbonate
CID 89435396
2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethanamine
CID 91076986
8-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-quinolin-2-one
CID 146190417
[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl 2-pentylheptanoate
CID 89435180
2-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-2-azaspiro[4.4]nonan-1-one
CID 90793426

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-3,4-dihydroquinolin-2-one?
The IUPAC name of 1-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-3,4-dihydroquinolin-2-one (CID 66884891) is 1-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-3,4-dihydroquinolin-2-one.
What is the SMILES notation for 1-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-3,4-dihydroquinolin-2-one?
The canonical SMILES for 1-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-3,4-dihydroquinolin-2-one is O=C1CCc2ccccc2N1CCCCN1CCN(c2cccc3sccc23)CC1.
What is the InChIKey of 1-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-3,4-dihydroquinolin-2-one?
The InChIKey is YFZQHYRTAYCBIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3OS/c29-25-11-10-20-6-1-2-7-22(20)28(25)14-4-3-13-26-15-17-27(18-16-26)23-8-5-9-24-21(23)12-19-30-24/h1-2,5-9,12,19H,3-4,10-11,13-18H2.
What are the key properties of 1-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-3,4-dihydroquinolin-2-one?
1-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-3,4-dihydroquinolin-2-one has a molecular weight of 419.59 g/mol, XLogP of 4.78, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-3,4-dihydroquinolin-2-one is sourced from PubChem (CID 66884891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).