2-[4-(1-benzothiophene-3-carbonyl)piperazin-1-yl]propanenitrile

C16H17N3OS — CID 63337420

IUPAC2-[4-(1-benzothiophene-3-carbonyl)piperazin-1-yl]propanenitrile
SMILESCC(C#N)N1CCN(C(=O)c2csc3ccccc23)CC1
InChIInChI=1S/C16H17N3OS/c1-12(10-17)18-6-8-19(9-7-18)16(20)14-11-21-15-5-3-2-4-13(14)15/h2-5,11-12H,6-9H2,1H3
InChIKeySRHGDVHJIGCWSE-UHFFFAOYSA-N
MW299.40 g/mol
LogP2.57
Rot. Bonds2

About 2-[4-(1-benzothiophene-3-carbonyl)piperazin-1-yl]propanenitrile

2-[4-(1-benzothiophene-3-carbonyl)piperazin-1-yl]propanenitrile (PubChem CID 63337420) has the molecular formula C16H17N3OS and a molecular weight of 299.40 g/mol. Its IUPAC name is 2-[4-(1-benzothiophene-3-carbonyl)piperazin-1-yl]propanenitrile.

Molecular Properties

Compound Name2-[4-(1-benzothiophene-3-carbonyl)piperazin-1-yl]propanenitrile
PubChem CID63337420
Molecular FormulaC16H17N3OS
Molecular Weight299.40 g/mol
Exact Mass299.11
IUPAC Name2-[4-(1-benzothiophene-3-carbonyl)piperazin-1-yl]propanenitrile
SMILESCC(C#N)N1CCN(C(=O)c2csc3ccccc23)CC1
InChIInChI=1S/C16H17N3OS/c1-12(10-17)18-6-8-19(9-7-18)16(20)14-11-21-15-5-3-2-4-13(14)15/h2-5,11-12H,6-9H2,1H3
InChIKeySRHGDVHJIGCWSE-UHFFFAOYSA-N
XLogP2.57
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(2-hydroxybenzoyl)piperazin-1-yl]propanenitrile
CID 63337799
1-benzothiophen-3-yl-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 25236632
1-benzothiophen-3-yl-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 2932774
1-benzothiophen-3-yl-[4-(2-bromoethyl)piperazin-1-yl]methanone
CID 80661319
1-benzothiophen-3-yl-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 17191275
2-[4-(2,5-dichlorobenzoyl)piperazin-1-yl]propanenitrile
CID 63337547
2-[4-(2,4-dihydroxybenzoyl)piperazin-1-yl]propanenitrile
CID 107722008
2-[4-(4-hydroxy-2-methylbenzoyl)piperazin-1-yl]propanenitrile
CID 107671430
1-benzothiophen-3-yl-(4-pyridin-2-ylpiperazin-1-yl)methanone;hydrochloride
CID 2933523
1-(1-benzothiophene-3-carbonyl)-1,4-diazepan-5-one
CID 55153408
azepan-1-yl-[1-(1-benzothiophene-3-carbonyl)piperidin-4-yl]methanone
CID 24643105
2-[4-(4-chloro-2-hydroxybenzoyl)piperazin-1-yl]propanenitrile
CID 63337723

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-benzothiophene-3-carbonyl)piperazin-1-yl]propanenitrile?
The IUPAC name of 2-[4-(1-benzothiophene-3-carbonyl)piperazin-1-yl]propanenitrile (CID 63337420) is 2-[4-(1-benzothiophene-3-carbonyl)piperazin-1-yl]propanenitrile.
What is the SMILES notation for 2-[4-(1-benzothiophene-3-carbonyl)piperazin-1-yl]propanenitrile?
The canonical SMILES for 2-[4-(1-benzothiophene-3-carbonyl)piperazin-1-yl]propanenitrile is CC(C#N)N1CCN(C(=O)c2csc3ccccc23)CC1.
What is the InChIKey of 2-[4-(1-benzothiophene-3-carbonyl)piperazin-1-yl]propanenitrile?
The InChIKey is SRHGDVHJIGCWSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3OS/c1-12(10-17)18-6-8-19(9-7-18)16(20)14-11-21-15-5-3-2-4-13(14)15/h2-5,11-12H,6-9H2,1H3.
What are the key properties of 2-[4-(1-benzothiophene-3-carbonyl)piperazin-1-yl]propanenitrile?
2-[4-(1-benzothiophene-3-carbonyl)piperazin-1-yl]propanenitrile has a molecular weight of 299.40 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-benzothiophene-3-carbonyl)piperazin-1-yl]propanenitrile is sourced from PubChem (CID 63337420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).