2-[2-(ethylamino)ethenylsulfanyl]-1-[4-(methoxymethyl)piperazin-1-yl]ethanone

C12H23N3O2S — CID 160787471

IUPAC2-[2-(ethylamino)ethenylsulfanyl]-1-[4-(methoxymethyl)piperazin-1-yl]ethanone
SMILESCCNC=CSCC(=O)N1CCN(COC)CC1
InChIInChI=1S/C12H23N3O2S/c1-3-13-4-9-18-10-12(16)15-7-5-14(6-8-15)11-17-2/h4,9,13H,3,5-8,10-11H2,1-2H3
InChIKeyPVRIRCRLRNLXIO-UHFFFAOYSA-N
MW273.40 g/mol
LogP0.55
Rot. Bonds7

About 2-[2-(ethylamino)ethenylsulfanyl]-1-[4-(methoxymethyl)piperazin-1-yl]ethanone

2-[2-(ethylamino)ethenylsulfanyl]-1-[4-(methoxymethyl)piperazin-1-yl]ethanone (PubChem CID 160787471) has the molecular formula C12H23N3O2S and a molecular weight of 273.40 g/mol. Its IUPAC name is 2-[2-(ethylamino)ethenylsulfanyl]-1-[4-(methoxymethyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[2-(ethylamino)ethenylsulfanyl]-1-[4-(methoxymethyl)piperazin-1-yl]ethanone
PubChem CID160787471
Molecular FormulaC12H23N3O2S
Molecular Weight273.40 g/mol
Exact Mass273.15
IUPAC Name2-[2-(ethylamino)ethenylsulfanyl]-1-[4-(methoxymethyl)piperazin-1-yl]ethanone
SMILESCCNC=CSCC(=O)N1CCN(COC)CC1
InChIInChI=1S/C12H23N3O2S/c1-3-13-4-9-18-10-12(16)15-7-5-14(6-8-15)11-17-2/h4,9,13H,3,5-8,10-11H2,1-2H3
InChIKeyPVRIRCRLRNLXIO-UHFFFAOYSA-N
XLogP0.55
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(ethylamino)ethenylsulfanyl]-1-[4-(methoxymethyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[2-(ethylamino)ethenylsulfanyl]-1-[4-(methoxymethyl)piperazin-1-yl]ethanone (CID 160787471) is 2-[2-(ethylamino)ethenylsulfanyl]-1-[4-(methoxymethyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[2-(ethylamino)ethenylsulfanyl]-1-[4-(methoxymethyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[2-(ethylamino)ethenylsulfanyl]-1-[4-(methoxymethyl)piperazin-1-yl]ethanone is CCNC=CSCC(=O)N1CCN(COC)CC1.
What is the InChIKey of 2-[2-(ethylamino)ethenylsulfanyl]-1-[4-(methoxymethyl)piperazin-1-yl]ethanone?
The InChIKey is PVRIRCRLRNLXIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O2S/c1-3-13-4-9-18-10-12(16)15-7-5-14(6-8-15)11-17-2/h4,9,13H,3,5-8,10-11H2,1-2H3.
What are the key properties of 2-[2-(ethylamino)ethenylsulfanyl]-1-[4-(methoxymethyl)piperazin-1-yl]ethanone?
2-[2-(ethylamino)ethenylsulfanyl]-1-[4-(methoxymethyl)piperazin-1-yl]ethanone has a molecular weight of 273.40 g/mol, XLogP of 0.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(ethylamino)ethenylsulfanyl]-1-[4-(methoxymethyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 160787471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).