1-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-[1-(sulfanylmethyl)cyclopropyl]ethanone

C14H27N3OS — CID 107028807

IUPAC1-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-[1-(sulfanylmethyl)cyclopropyl]ethanone
SMILESCN(C)CCN1CCN(C(=O)CC2(CS)CC2)CC1
InChIInChI=1S/C14H27N3OS/c1-15(2)5-6-16-7-9-17(10-8-16)13(18)11-14(12-19)3-4-14/h19H,3-12H2,1-2H3
InChIKeyIKXZTFFYQFNDQW-UHFFFAOYSA-N
MW285.46 g/mol
LogP0.79
Rot. Bonds6

About 1-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-[1-(sulfanylmethyl)cyclopropyl]ethanone

1-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-[1-(sulfanylmethyl)cyclopropyl]ethanone (PubChem CID 107028807) has the molecular formula C14H27N3OS and a molecular weight of 285.46 g/mol. Its IUPAC name is 1-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-[1-(sulfanylmethyl)cyclopropyl]ethanone.

Molecular Properties

Compound Name1-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-[1-(sulfanylmethyl)cyclopropyl]ethanone
PubChem CID107028807
Molecular FormulaC14H27N3OS
Molecular Weight285.46 g/mol
Exact Mass285.19
IUPAC Name1-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-[1-(sulfanylmethyl)cyclopropyl]ethanone
SMILESCN(C)CCN1CCN(C(=O)CC2(CS)CC2)CC1
InChIInChI=1S/C14H27N3OS/c1-15(2)5-6-16-7-9-17(10-8-16)13(18)11-14(12-19)3-4-14/h19H,3-12H2,1-2H3
InChIKeyIKXZTFFYQFNDQW-UHFFFAOYSA-N
XLogP0.79
TPSA26.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.46
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(4-methylpiperazin-1-yl)-2-[1-(sulfanylmethyl)cyclopropyl]ethanone
CID 107019465
1-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-4-(methylamino)butan-1-one
CID 62890166
3-amino-1-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-methylbutan-1-one
CID 64679136
1-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-ethoxyethanone
CID 60712478
5-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3,3-dimethyl-5-oxopentanoic acid
CID 62935451
7-amino-1-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]heptan-1-one
CID 62888089
2-bromo-1-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-methylpropan-1-one
CID 114328631
2-anilino-1-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]ethanone
CID 62890165
1-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 113073570
2-[1-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]cyclopropyl]-N'-hydroxyethanimidamide
CID 77071581
cyclobutyl-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone
CID 113073602
[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-(2-methylpiperidin-2-yl)methanone
CID 104596766

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-[1-(sulfanylmethyl)cyclopropyl]ethanone?
The IUPAC name of 1-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-[1-(sulfanylmethyl)cyclopropyl]ethanone (CID 107028807) is 1-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-[1-(sulfanylmethyl)cyclopropyl]ethanone.
What is the SMILES notation for 1-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-[1-(sulfanylmethyl)cyclopropyl]ethanone?
The canonical SMILES for 1-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-[1-(sulfanylmethyl)cyclopropyl]ethanone is CN(C)CCN1CCN(C(=O)CC2(CS)CC2)CC1.
What is the InChIKey of 1-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-[1-(sulfanylmethyl)cyclopropyl]ethanone?
The InChIKey is IKXZTFFYQFNDQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3OS/c1-15(2)5-6-16-7-9-17(10-8-16)13(18)11-14(12-19)3-4-14/h19H,3-12H2,1-2H3.
What are the key properties of 1-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-[1-(sulfanylmethyl)cyclopropyl]ethanone?
1-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-[1-(sulfanylmethyl)cyclopropyl]ethanone has a molecular weight of 285.46 g/mol, XLogP of 0.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-[1-(sulfanylmethyl)cyclopropyl]ethanone is sourced from PubChem (CID 107028807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).