2-(3-methylazetidin-3-yl)oxy-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone

C15H23N3O2S — CID 102611807

IUPAC2-(3-methylazetidin-3-yl)oxy-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone
SMILESCC1(OCC(=O)N2CCN(Cc3ccsc3)CC2)CNC1
InChIInChI=1S/C15H23N3O2S/c1-15(11-16-12-15)20-9-14(19)18-5-3-17(4-6-18)8-13-2-7-21-10-13/h2,7,10,16H,3-6,8-9,11-12H2,1H3
InChIKeyNZVKKTSNCYMYSM-UHFFFAOYSA-N
MW309.44 g/mol
LogP0.77
Rot. Bonds5

About 2-(3-methylazetidin-3-yl)oxy-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone

2-(3-methylazetidin-3-yl)oxy-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone (PubChem CID 102611807) has the molecular formula C15H23N3O2S and a molecular weight of 309.44 g/mol. Its IUPAC name is 2-(3-methylazetidin-3-yl)oxy-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-methylazetidin-3-yl)oxy-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone
PubChem CID102611807
Molecular FormulaC15H23N3O2S
Molecular Weight309.44 g/mol
Exact Mass309.15
IUPAC Name2-(3-methylazetidin-3-yl)oxy-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone
SMILESCC1(OCC(=O)N2CCN(Cc3ccsc3)CC2)CNC1
InChIInChI=1S/C15H23N3O2S/c1-15(11-16-12-15)20-9-14(19)18-5-3-17(4-6-18)8-13-2-7-21-10-13/h2,7,10,16H,3-6,8-9,11-12H2,1H3
InChIKeyNZVKKTSNCYMYSM-UHFFFAOYSA-N
XLogP0.77
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(propan-2-ylamino)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone
CID 54869915
(4-methylpiperidin-4-yl)-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone
CID 63122301
4-hydroxy-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]pentan-1-one
CID 79200562
ethyl 4-(thiophen-3-ylmethyl)piperazine-1-carboxylate
CID 30981151
2-(2-phenylphenoxy)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone
CID 9180756
2-[2-oxo-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethyl]sulfanylacetic acid
CID 104569508
4-(methylamino)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]butan-1-one
CID 54869917
1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-2-thiophen-3-ylethanone
CID 112803904
5-chloro-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]pentan-1-one
CID 54874778
2-[4-(hydroxymethyl)piperidin-1-yl]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone
CID 110899410
2-(2,3-dihydro-1H-inden-5-yloxy)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone
CID 9180941
1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]-2-(2,3,4-trimethoxyphenyl)ethanone
CID 9182130

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylazetidin-3-yl)oxy-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(3-methylazetidin-3-yl)oxy-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone (CID 102611807) is 2-(3-methylazetidin-3-yl)oxy-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(3-methylazetidin-3-yl)oxy-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(3-methylazetidin-3-yl)oxy-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone is CC1(OCC(=O)N2CCN(Cc3ccsc3)CC2)CNC1.
What is the InChIKey of 2-(3-methylazetidin-3-yl)oxy-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone?
The InChIKey is NZVKKTSNCYMYSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2S/c1-15(11-16-12-15)20-9-14(19)18-5-3-17(4-6-18)8-13-2-7-21-10-13/h2,7,10,16H,3-6,8-9,11-12H2,1H3.
What are the key properties of 2-(3-methylazetidin-3-yl)oxy-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone?
2-(3-methylazetidin-3-yl)oxy-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone has a molecular weight of 309.44 g/mol, XLogP of 0.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylazetidin-3-yl)oxy-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 102611807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).