4-[4-[3-(1-benzothiophen-3-yl)-3-oxopropyl]piperazin-1-yl]benzonitrile

C22H21N3OS — CID 52952100

IUPAC4-[4-[3-(1-benzothiophen-3-yl)-3-oxopropyl]piperazin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCN(CCC(=O)c3csc4ccccc34)CC2)cc1
InChIInChI=1S/C22H21N3OS/c23-15-17-5-7-18(8-6-17)25-13-11-24(12-14-25)10-9-21(26)20-16-27-22-4-2-1-3-19(20)22/h1-8,16H,9-14H2
InChIKeyBLBGSVZSAPKHNC-UHFFFAOYSA-N
MW375.50 g/mol
LogP4.17
Rot. Bonds5

About 4-[4-[3-(1-benzothiophen-3-yl)-3-oxopropyl]piperazin-1-yl]benzonitrile

4-[4-[3-(1-benzothiophen-3-yl)-3-oxopropyl]piperazin-1-yl]benzonitrile (PubChem CID 52952100) has the molecular formula C22H21N3OS and a molecular weight of 375.50 g/mol. Its IUPAC name is 4-[4-[3-(1-benzothiophen-3-yl)-3-oxopropyl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[3-(1-benzothiophen-3-yl)-3-oxopropyl]piperazin-1-yl]benzonitrile
PubChem CID52952100
Molecular FormulaC22H21N3OS
Molecular Weight375.50 g/mol
Exact Mass375.14
IUPAC Name4-[4-[3-(1-benzothiophen-3-yl)-3-oxopropyl]piperazin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCN(CCC(=O)c3csc4ccccc34)CC2)cc1
InChIInChI=1S/C22H21N3OS/c23-15-17-5-7-18(8-6-17)25-13-11-24(12-14-25)10-9-21(26)20-16-27-22-4-2-1-3-19(20)22/h1-8,16H,9-14H2
InChIKeyBLBGSVZSAPKHNC-UHFFFAOYSA-N
XLogP4.17
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.50
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-Phenylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 685850
1-{4-[4-(4,5,6,7-Tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]phenyl}ethan-1-one
CID 1245607
4-(1-Benzothien-3-ylcarbonyl)-2-methyl-1-(3-methylphenyl)piperazine
CID 2932638
1-(1-Benzothien-3-ylcarbonyl)-4-(2,5-dimethylphenyl)piperazine
CID 995502
1-Phenyl-4-(4,5,6,7-tetrahydro-1-benzothien-3-ylcarbonyl)piperazine
CID 3239124
1-(Benzo[b]thiophen-3-yl)-3-(4-(naphthalen-1-yl)piperazin-1-yl)propan-1-one
CID 10715991
1-(1-Benzothiophen-3-yl)-3-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one
CID 52952098
1-(5-Fluoro-1-benzothiophen-3-yl)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 132991428
1-{4-[4-(2-Thienylmethyl)-1-piperazinyl]phenyl}ethanone
CID 757807
1-(Benzo[b]thiophen-3-yl)-3-(4-(4-chlorophenyl)piperazin-1-yl)propan-1-one
CID 10407711
1-(5-Fluoro-1-benzothiophen-3-yl)-3-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one
CID 52952200
4-[4-[[3-(1-Benzothiophen-3-yl)-3-oxopropyl]amino]piperidin-1-yl]benzonitrile
CID 52952308

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(1-benzothiophen-3-yl)-3-oxopropyl]piperazin-1-yl]benzonitrile?
The IUPAC name of 4-[4-[3-(1-benzothiophen-3-yl)-3-oxopropyl]piperazin-1-yl]benzonitrile (CID 52952100) is 4-[4-[3-(1-benzothiophen-3-yl)-3-oxopropyl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-[3-(1-benzothiophen-3-yl)-3-oxopropyl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 4-[4-[3-(1-benzothiophen-3-yl)-3-oxopropyl]piperazin-1-yl]benzonitrile is N#Cc1ccc(N2CCN(CCC(=O)c3csc4ccccc34)CC2)cc1.
What is the InChIKey of 4-[4-[3-(1-benzothiophen-3-yl)-3-oxopropyl]piperazin-1-yl]benzonitrile?
The InChIKey is BLBGSVZSAPKHNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3OS/c23-15-17-5-7-18(8-6-17)25-13-11-24(12-14-25)10-9-21(26)20-16-27-22-4-2-1-3-19(20)22/h1-8,16H,9-14H2.
What are the key properties of 4-[4-[3-(1-benzothiophen-3-yl)-3-oxopropyl]piperazin-1-yl]benzonitrile?
4-[4-[3-(1-benzothiophen-3-yl)-3-oxopropyl]piperazin-1-yl]benzonitrile has a molecular weight of 375.50 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(1-benzothiophen-3-yl)-3-oxopropyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 52952100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).