5-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propyl]-4-methyl-4aH-quinolin-2-one

C25H27N3OS — CID 155803112

IUPAC5-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propyl]-4-methyl-4aH-quinolin-2-one
SMILESCC1=CC(=O)N=C2C=CC=C(CCCN3CCN(c4cccc5sccc45)CC3)C12
InChIInChI=1S/C25H27N3OS/c1-18-17-24(29)26-21-7-2-5-19(25(18)21)6-4-11-27-12-14-28(15-13-27)22-8-3-9-23-20(22)10-16-30-23/h2-3,5,7-10,16-17,25H,4,6,11-15H2,1H3
InChIKeyVPLGQAOASMZDBY-UHFFFAOYSA-N
MW417.58 g/mol
LogP4.84
Rot. Bonds5

About 5-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propyl]-4-methyl-4aH-quinolin-2-one

5-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propyl]-4-methyl-4aH-quinolin-2-one (PubChem CID 155803112) has the molecular formula C25H27N3OS and a molecular weight of 417.58 g/mol. Its IUPAC name is 5-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propyl]-4-methyl-4aH-quinolin-2-one.

Molecular Properties

Compound Name5-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propyl]-4-methyl-4aH-quinolin-2-one
PubChem CID155803112
Molecular FormulaC25H27N3OS
Molecular Weight417.58 g/mol
Exact Mass417.19
IUPAC Name5-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propyl]-4-methyl-4aH-quinolin-2-one
SMILESCC1=CC(=O)N=C2C=CC=C(CCCN3CCN(c4cccc5sccc45)CC3)C12
InChIInChI=1S/C25H27N3OS/c1-18-17-24(29)26-21-7-2-5-19(25(18)21)6-4-11-27-12-14-28(15-13-27)22-8-3-9-23-20(22)10-16-30-23/h2-3,5,7-10,16-17,25H,4,6,11-15H2,1H3
InChIKeyVPLGQAOASMZDBY-UHFFFAOYSA-N
XLogP4.84
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.58
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propyl]-4-methyl-4aH-quinolin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethanamine
CID 91076986
1-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]azepan-2-one
CID 24880921
2-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-3,4-dihydro-1H-isoquinoline
CID 69468370
1-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-3,4-dihydroquinolin-2-one
CID 66884891
N-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-N-ethyl-2-sulfanylacetamide
CID 87693852
8-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1H-quinolin-2-one
CID 134148608
1-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-3-(4-iodobutyl)pyrrolidin-2-one;hydrochloride
CID 69099246
7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinoline
CID 122172695
7-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-9-fluoro-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
CID 174816072
6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-N-methylpyrimidine-4-carboxamide
CID 143420829
2-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-2-azaspiro[4.4]nonan-1-one
CID 90793426
3-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-2-methyl-3,4-dihydroisoquinolin-1-one
CID 86643441

Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propyl]-4-methyl-4aH-quinolin-2-one?
The IUPAC name of 5-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propyl]-4-methyl-4aH-quinolin-2-one (CID 155803112) is 5-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propyl]-4-methyl-4aH-quinolin-2-one.
What is the SMILES notation for 5-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propyl]-4-methyl-4aH-quinolin-2-one?
The canonical SMILES for 5-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propyl]-4-methyl-4aH-quinolin-2-one is CC1=CC(=O)N=C2C=CC=C(CCCN3CCN(c4cccc5sccc45)CC3)C12.
What is the InChIKey of 5-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propyl]-4-methyl-4aH-quinolin-2-one?
The InChIKey is VPLGQAOASMZDBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3OS/c1-18-17-24(29)26-21-7-2-5-19(25(18)21)6-4-11-27-12-14-28(15-13-27)22-8-3-9-23-20(22)10-16-30-23/h2-3,5,7-10,16-17,25H,4,6,11-15H2,1H3.
What are the key properties of 5-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propyl]-4-methyl-4aH-quinolin-2-one?
5-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propyl]-4-methyl-4aH-quinolin-2-one has a molecular weight of 417.58 g/mol, XLogP of 4.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propyl]-4-methyl-4aH-quinolin-2-one is sourced from PubChem (CID 155803112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).