2-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-N-methylacetamide

C16H21N3OS — CID 17434577

IUPAC2-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-N-methylacetamide
SMILESCNC(=O)CN1CCN(Cc2csc3ccccc23)CC1
InChIInChI=1S/C16H21N3OS/c1-17-16(20)11-19-8-6-18(7-9-19)10-13-12-21-15-5-3-2-4-14(13)15/h2-5,12H,6-11H2,1H3,(H,17,20)
InChIKeyJKPGEINTYFYPGD-UHFFFAOYSA-N
MW303.43 g/mol
LogP1.76
Rot. Bonds4

About 2-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-N-methylacetamide

2-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-N-methylacetamide (PubChem CID 17434577) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is 2-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-N-methylacetamide
PubChem CID17434577
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name2-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-N-methylacetamide
SMILESCNC(=O)CN1CCN(Cc2csc3ccccc23)CC1
InChIInChI=1S/C16H21N3OS/c1-17-16(20)11-19-8-6-18(7-9-19)10-13-12-21-15-5-3-2-4-14(13)15/h2-5,12H,6-11H2,1H3,(H,17,20)
InChIKeyJKPGEINTYFYPGD-UHFFFAOYSA-N
XLogP1.76
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]acetyl]amino]benzamide
CID 16596397
2-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 51111757
2-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]ethanol
CID 60705027
1-(1-benzothiophen-3-ylmethyl)piperidine chloride
CID 53347465
4-(1-benzothiophen-3-ylmethyl)-N-(2-methoxyethyl)piperazine-1-carboxamide
CID 167808047
2-[4-(1-benzothiophen-3-ylmethyl)-1,4-diazepan-1-yl]ethanol
CID 63738856
(2S)-3-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]propane-1,2-diol
CID 30637791
5-[4-(1-benzothiophen-3-ylmethyl)piperazine-1-carbonyl]-2-methylisoindole-1,3-dione
CID 37273690
2-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]butanenitrile
CID 63744844
[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-(5-fluoro-2-methylphenyl)methanone
CID 33261222
4-[4-(1-benzothiophen-3-ylmethyl)piperazine-1-carbonyl]-2H-phthalazin-1-one
CID 39979475
[4-(1-benzothiophen-3-ylmethyl)-1,4-diazepan-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 138383820

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-N-methylacetamide?
The IUPAC name of 2-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-N-methylacetamide (CID 17434577) is 2-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-N-methylacetamide.
What is the SMILES notation for 2-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-N-methylacetamide?
The canonical SMILES for 2-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-N-methylacetamide is CNC(=O)CN1CCN(Cc2csc3ccccc23)CC1.
What is the InChIKey of 2-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-N-methylacetamide?
The InChIKey is JKPGEINTYFYPGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-17-16(20)11-19-8-6-18(7-9-19)10-13-12-21-15-5-3-2-4-14(13)15/h2-5,12H,6-11H2,1H3,(H,17,20).
What are the key properties of 2-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-N-methylacetamide?
2-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-N-methylacetamide has a molecular weight of 303.43 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-N-methylacetamide is sourced from PubChem (CID 17434577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).