1-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]azepan-2-one

C22H31N3OS — CID 24880921

IUPAC1-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]azepan-2-one
SMILESO=C1CCCCCN1CCCCN1CCN(c2cccc3sccc23)CC1
InChIInChI=1S/C22H31N3OS/c26-22-9-2-1-3-12-25(22)13-5-4-11-23-14-16-24(17-15-23)20-7-6-8-21-19(20)10-18-27-21/h6-8,10,18H,1-5,9,11-17H2
InChIKeyFUJROCFKICZHAK-UHFFFAOYSA-N
MW385.58 g/mol
LogP4.21
Rot. Bonds6

About 1-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]azepan-2-one

1-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]azepan-2-one (PubChem CID 24880921) has the molecular formula C22H31N3OS and a molecular weight of 385.58 g/mol. Its IUPAC name is 1-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]azepan-2-one.

Molecular Properties

Compound Name1-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]azepan-2-one
PubChem CID24880921
Molecular FormulaC22H31N3OS
Molecular Weight385.58 g/mol
Exact Mass385.22
IUPAC Name1-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]azepan-2-one
SMILESO=C1CCCCCN1CCCCN1CCN(c2cccc3sccc23)CC1
InChIInChI=1S/C22H31N3OS/c26-22-9-2-1-3-12-25(22)13-5-4-11-23-14-16-24(17-15-23)20-7-6-8-21-19(20)10-18-27-21/h6-8,10,18H,1-5,9,11-17H2
InChIKeyFUJROCFKICZHAK-UHFFFAOYSA-N
XLogP4.21
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.58
LogP ≤ 54.21
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]-2-azaspiro[4.4]nonan-1-one
CID 90793426
1-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-3,4-dihydroquinolin-2-one
CID 66884891
(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
7-[5-[4-(1-benzothiophen-4-yl)piperazin-1-yl]pentyl]-1H-quinolin-2-one
CID 126682543
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-iodobutyl)pyrrolidin-2-one;hydrochloride
CID 69099246
4-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]cyclohexane-1-carboxylic acid
CID 57499606
7-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-1-methyl-3,4-dihydroquinolin-2-one
CID 138374883
1-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]pyrrolidin-2-one
CID 47520387
7-[5-[4-(1-benzothiophen-4-yl)piperazin-1-yl]pentyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one
CID 138374785
1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]piperidin-2-one
CID 10358464

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]azepan-2-one?
The IUPAC name of 1-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]azepan-2-one (CID 24880921) is 1-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]azepan-2-one.
What is the SMILES notation for 1-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]azepan-2-one?
The canonical SMILES for 1-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]azepan-2-one is O=C1CCCCCN1CCCCN1CCN(c2cccc3sccc23)CC1.
What is the InChIKey of 1-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]azepan-2-one?
The InChIKey is FUJROCFKICZHAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3OS/c26-22-9-2-1-3-12-25(22)13-5-4-11-23-14-16-24(17-15-23)20-7-6-8-21-19(20)10-18-27-21/h6-8,10,18H,1-5,9,11-17H2.
What are the key properties of 1-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]azepan-2-one?
1-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]azepan-2-one has a molecular weight of 385.58 g/mol, XLogP of 4.21, 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]azepan-2-one is sourced from PubChem (CID 24880921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).