8-piperazin-1-ylbenzo[e][1]benzothiole-4-carbonitrile

C17H15N3S — CID 155513300

IUPAC8-piperazin-1-ylbenzo[e][1]benzothiole-4-carbonitrile
SMILESN#Cc1cc2ccc(N3CCNCC3)cc2c2ccsc12
InChIInChI=1S/C17H15N3S/c18-11-13-9-12-1-2-14(20-6-4-19-5-7-20)10-16(12)15-3-8-21-17(13)15/h1-3,8-10,19H,4-7H2
InChIKeyFQXPCDIUTGJJGA-UHFFFAOYSA-N
MW293.40 g/mol
LogP3.34
Rot. Bonds1

About 8-piperazin-1-ylbenzo[e][1]benzothiole-4-carbonitrile

8-piperazin-1-ylbenzo[e][1]benzothiole-4-carbonitrile (PubChem CID 155513300) has the molecular formula C17H15N3S and a molecular weight of 293.40 g/mol. Its IUPAC name is 8-piperazin-1-ylbenzo[e][1]benzothiole-4-carbonitrile.

Molecular Properties

Compound Name8-piperazin-1-ylbenzo[e][1]benzothiole-4-carbonitrile
PubChem CID155513300
Molecular FormulaC17H15N3S
Molecular Weight293.40 g/mol
Exact Mass293.10
IUPAC Name8-piperazin-1-ylbenzo[e][1]benzothiole-4-carbonitrile
SMILESN#Cc1cc2ccc(N3CCNCC3)cc2c2ccsc12
InChIInChI=1S/C17H15N3S/c18-11-13-9-12-1-2-14(20-6-4-19-5-7-20)10-16(12)15-3-8-21-17(13)15/h1-3,8-10,19H,4-7H2
InChIKeyFQXPCDIUTGJJGA-UHFFFAOYSA-N
XLogP3.34
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.40
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-piperazin-1-ylbenzo[e][1]benzothiole-4-carbonitrile?
The IUPAC name of 8-piperazin-1-ylbenzo[e][1]benzothiole-4-carbonitrile (CID 155513300) is 8-piperazin-1-ylbenzo[e][1]benzothiole-4-carbonitrile.
What is the SMILES notation for 8-piperazin-1-ylbenzo[e][1]benzothiole-4-carbonitrile?
The canonical SMILES for 8-piperazin-1-ylbenzo[e][1]benzothiole-4-carbonitrile is N#Cc1cc2ccc(N3CCNCC3)cc2c2ccsc12.
What is the InChIKey of 8-piperazin-1-ylbenzo[e][1]benzothiole-4-carbonitrile?
The InChIKey is FQXPCDIUTGJJGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3S/c18-11-13-9-12-1-2-14(20-6-4-19-5-7-20)10-16(12)15-3-8-21-17(13)15/h1-3,8-10,19H,4-7H2.
What are the key properties of 8-piperazin-1-ylbenzo[e][1]benzothiole-4-carbonitrile?
8-piperazin-1-ylbenzo[e][1]benzothiole-4-carbonitrile has a molecular weight of 293.40 g/mol, XLogP of 3.34, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-piperazin-1-ylbenzo[e][1]benzothiole-4-carbonitrile is sourced from PubChem (CID 155513300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).