[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-(5-ethyl-1-benzothiophen-2-yl)methanone

C19H27N3OS — CID 70866559

IUPAC[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-(5-ethyl-1-benzothiophen-2-yl)methanone
SMILESCCc1ccc2sc(C(=O)N3CCN(CCN(C)C)CC3)cc2c1
InChIInChI=1S/C19H27N3OS/c1-4-15-5-6-17-16(13-15)14-18(24-17)19(23)22-11-9-21(10-12-22)8-7-20(2)3/h5-6,13-14H,4,7-12H2,1-3H3
InChIKeyXZVWGBXXTMLDMS-UHFFFAOYSA-N
MW345.51 g/mol
LogP2.78
Rot. Bonds5

About [4-[2-(dimethylamino)ethyl]piperazin-1-yl]-(5-ethyl-1-benzothiophen-2-yl)methanone

[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-(5-ethyl-1-benzothiophen-2-yl)methanone (PubChem CID 70866559) has the molecular formula C19H27N3OS and a molecular weight of 345.51 g/mol. Its IUPAC name is [4-[2-(dimethylamino)ethyl]piperazin-1-yl]-(5-ethyl-1-benzothiophen-2-yl)methanone.

Molecular Properties

Compound Name[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-(5-ethyl-1-benzothiophen-2-yl)methanone
PubChem CID70866559
Molecular FormulaC19H27N3OS
Molecular Weight345.51 g/mol
Exact Mass345.19
IUPAC Name[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-(5-ethyl-1-benzothiophen-2-yl)methanone
SMILESCCc1ccc2sc(C(=O)N3CCN(CCN(C)C)CC3)cc2c1
InChIInChI=1S/C19H27N3OS/c1-4-15-5-6-17-16(13-15)14-18(24-17)19(23)22-11-9-21(10-12-22)8-7-20(2)3/h5-6,13-14H,4,7-12H2,1-3H3
InChIKeyXZVWGBXXTMLDMS-UHFFFAOYSA-N
XLogP2.78
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.51
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5-amino-1-benzothiophen-2-yl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 61093044
1-benzothiophen-2-yl-[4-(2-bromoethyl)piperazin-1-yl]methanone
CID 80660821
1-(5-ethyl-1-benzothiophen-2-yl)ethanone
CID 143033233
1-benzothiophen-2-yl-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 63308320
[4-(2-amino-2-methylpropyl)piperazin-1-yl]-(1-benzothiophen-2-yl)methanone;hydrochloride
CID 120858098
[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)methanone
CID 9148223
[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-(4-sulfanylphenyl)methanone
CID 107028812
1-benzothiophen-2-yl-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]methanone
CID 122336725
1-(1-benzothiophene-2-carbonyl)-N,N-dimethylpiperidine-4-carboxamide
CID 78804876
(2,3-dihydroxyphenyl)-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone
CID 114344314
1-benzothiophen-2-yl-[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]methanone
CID 95613755
4-[4-[2-(dimethylamino)ethyl]piperazine-1-carbonyl]-1-methylpyridin-2-one
CID 75460696

Frequently Asked Questions

What is the IUPAC name of [4-[2-(dimethylamino)ethyl]piperazin-1-yl]-(5-ethyl-1-benzothiophen-2-yl)methanone?
The IUPAC name of [4-[2-(dimethylamino)ethyl]piperazin-1-yl]-(5-ethyl-1-benzothiophen-2-yl)methanone (CID 70866559) is [4-[2-(dimethylamino)ethyl]piperazin-1-yl]-(5-ethyl-1-benzothiophen-2-yl)methanone.
What is the SMILES notation for [4-[2-(dimethylamino)ethyl]piperazin-1-yl]-(5-ethyl-1-benzothiophen-2-yl)methanone?
The canonical SMILES for [4-[2-(dimethylamino)ethyl]piperazin-1-yl]-(5-ethyl-1-benzothiophen-2-yl)methanone is CCc1ccc2sc(C(=O)N3CCN(CCN(C)C)CC3)cc2c1.
What is the InChIKey of [4-[2-(dimethylamino)ethyl]piperazin-1-yl]-(5-ethyl-1-benzothiophen-2-yl)methanone?
The InChIKey is XZVWGBXXTMLDMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3OS/c1-4-15-5-6-17-16(13-15)14-18(24-17)19(23)22-11-9-21(10-12-22)8-7-20(2)3/h5-6,13-14H,4,7-12H2,1-3H3.
What are the key properties of [4-[2-(dimethylamino)ethyl]piperazin-1-yl]-(5-ethyl-1-benzothiophen-2-yl)methanone?
[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-(5-ethyl-1-benzothiophen-2-yl)methanone has a molecular weight of 345.51 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(dimethylamino)ethyl]piperazin-1-yl]-(5-ethyl-1-benzothiophen-2-yl)methanone is sourced from PubChem (CID 70866559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).