[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-(5-fluoro-2-methylphenyl)methanone

C21H21FN2OS — CID 33261222

IUPAC[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-(5-fluoro-2-methylphenyl)methanone
SMILESCc1ccc(F)cc1C(=O)N1CCN(Cc2csc3ccccc23)CC1
InChIInChI=1S/C21H21FN2OS/c1-15-6-7-17(22)12-19(15)21(25)24-10-8-23(9-11-24)13-16-14-26-20-5-3-2-4-18(16)20/h2-7,12,14H,8-11,13H2,1H3
InChIKeyQBXKSYOQNKRTES-UHFFFAOYSA-N
MW368.48 g/mol
LogP4.31
Rot. Bonds3

About [4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-(5-fluoro-2-methylphenyl)methanone

[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-(5-fluoro-2-methylphenyl)methanone (PubChem CID 33261222) has the molecular formula C21H21FN2OS and a molecular weight of 368.48 g/mol. Its IUPAC name is [4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-(5-fluoro-2-methylphenyl)methanone.

Molecular Properties

Compound Name[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-(5-fluoro-2-methylphenyl)methanone
PubChem CID33261222
Molecular FormulaC21H21FN2OS
Molecular Weight368.48 g/mol
Exact Mass368.14
IUPAC Name[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-(5-fluoro-2-methylphenyl)methanone
SMILESCc1ccc(F)cc1C(=O)N1CCN(Cc2csc3ccccc23)CC1
InChIInChI=1S/C21H21FN2OS/c1-15-6-7-17(22)12-19(15)21(25)24-10-8-23(9-11-24)13-16-14-26-20-5-3-2-4-18(16)20/h2-7,12,14H,8-11,13H2,1H3
InChIKeyQBXKSYOQNKRTES-UHFFFAOYSA-N
XLogP4.31
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-(1-benzothiophen-3-ylmethyl)piperazine-1-carbonyl]-2H-phthalazin-1-one
CID 39979475
5-[4-(1-benzothiophen-3-ylmethyl)piperazine-1-carbonyl]-2-methylisoindole-1,3-dione
CID 37273690
(2,5-dimethylphenyl)-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 8642232
[4-(2-aminoethyl)piperazin-1-yl]-(5-fluoro-2-methylphenyl)methanone
CID 63049798
[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-(2-methyl-5-methylsulfanylphenyl)methanone
CID 43047826
4-(1-benzothiophen-3-ylmethyl)-N-(2-methoxyethyl)piperazine-1-carboxamide
CID 167808047
[4-(1-benzothiophen-3-ylmethyl)-1,4-diazepan-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 138383820
1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-4-methylpiperazine
CID 117174687
2-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]ethanol
CID 60705027
[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-(2-fluorophenyl)methanone
CID 110399164
[4-(2-aminoethyl)-1,4-diazepan-1-yl]-(5-fluoro-2-methylphenyl)methanone
CID 63049975
(5-fluoro-2-methylphenyl)-[4-[[(2S)-1-methylpiperidin-2-yl]methyl]piperazin-1-yl]methanone
CID 95312485

Frequently Asked Questions

What is the IUPAC name of [4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-(5-fluoro-2-methylphenyl)methanone?
The IUPAC name of [4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-(5-fluoro-2-methylphenyl)methanone (CID 33261222) is [4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-(5-fluoro-2-methylphenyl)methanone.
What is the SMILES notation for [4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-(5-fluoro-2-methylphenyl)methanone?
The canonical SMILES for [4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-(5-fluoro-2-methylphenyl)methanone is Cc1ccc(F)cc1C(=O)N1CCN(Cc2csc3ccccc23)CC1.
What is the InChIKey of [4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-(5-fluoro-2-methylphenyl)methanone?
The InChIKey is QBXKSYOQNKRTES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2OS/c1-15-6-7-17(22)12-19(15)21(25)24-10-8-23(9-11-24)13-16-14-26-20-5-3-2-4-18(16)20/h2-7,12,14H,8-11,13H2,1H3.
What are the key properties of [4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-(5-fluoro-2-methylphenyl)methanone?
[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-(5-fluoro-2-methylphenyl)methanone has a molecular weight of 368.48 g/mol, XLogP of 4.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-(5-fluoro-2-methylphenyl)methanone is sourced from PubChem (CID 33261222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).