2-[4-(6-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetonitrile

C15H14FN3OS — CID 79076647

IUPAC2-[4-(6-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetonitrile
SMILESN#CCN1CCN(C(=O)c2cc3ccc(F)cc3s2)CC1
InChIInChI=1S/C15H14FN3OS/c16-12-2-1-11-9-14(21-13(11)10-12)15(20)19-7-5-18(4-3-17)6-8-19/h1-2,9-10H,4-8H2
InChIKeyBLVQMDOLVTZGFR-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.32
Rot. Bonds2

About 2-[4-(6-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetonitrile

2-[4-(6-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetonitrile (PubChem CID 79076647) has the molecular formula C15H14FN3OS and a molecular weight of 303.36 g/mol. Its IUPAC name is 2-[4-(6-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(6-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetonitrile
PubChem CID79076647
Molecular FormulaC15H14FN3OS
Molecular Weight303.36 g/mol
Exact Mass303.08
IUPAC Name2-[4-(6-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetonitrile
SMILESN#CCN1CCN(C(=O)c2cc3ccc(F)cc3s2)CC1
InChIInChI=1S/C15H14FN3OS/c16-12-2-1-11-9-14(21-13(11)10-12)15(20)19-7-5-18(4-3-17)6-8-19/h1-2,9-10H,4-8H2
InChIKeyBLVQMDOLVTZGFR-UHFFFAOYSA-N
XLogP2.32
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

Analyze 2-[4-(6-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetonitrile 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

1-(6-fluoro-1-benzothiophene-2-carbonyl)piperidine-4-carbonitrile
CID 78986209
[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-(6-fluoro-1-benzothiophen-2-yl)methanone
CID 81105088
2-[4-(4-fluorobenzoyl)piperazin-1-yl]acetonitrile
CID 28705306
4-(6-fluoro-1-benzothiophene-2-carbonyl)morpholine-2-carbonitrile
CID 78945682
[3-(chloromethyl)pyrrolidin-1-yl]-(6-fluoro-1-benzothiophen-2-yl)methanone
CID 81105163
1-(6-fluoro-1-benzothiophen-2-yl)prop-2-yn-1-one
CID 114978567
(5-fluoro-1-benzothiophen-2-yl)-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 31114232
(4-cyclopropylidenepiperidin-1-yl)-(5-fluoro-1-benzothiophen-2-yl)methanone
CID 121186953
(6-fluoro-1-benzothiophen-2-yl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone
CID 115874928
[3-(bromomethyl)piperidin-1-yl]-(6-fluoro-1-benzothiophen-2-yl)methanone
CID 81104825
N-(cyanomethyl)-6-fluoro-N-methyl-1-benzothiophene-2-carboxamide
CID 78915934
2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]acetonitrile
CID 78860879

Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetonitrile?
The IUPAC name of 2-[4-(6-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetonitrile (CID 79076647) is 2-[4-(6-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-(6-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetonitrile?
The canonical SMILES for 2-[4-(6-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetonitrile is N#CCN1CCN(C(=O)c2cc3ccc(F)cc3s2)CC1.
What is the InChIKey of 2-[4-(6-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetonitrile?
The InChIKey is BLVQMDOLVTZGFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN3OS/c16-12-2-1-11-9-14(21-13(11)10-12)15(20)19-7-5-18(4-3-17)6-8-19/h1-2,9-10H,4-8H2.
What are the key properties of 2-[4-(6-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetonitrile?
2-[4-(6-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetonitrile has a molecular weight of 303.36 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetonitrile is sourced from PubChem (CID 79076647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).