3-[[4-(azetidin-3-ylsulfinyl)phenoxy]methyl]-1-propylpiperazine;ethane

C19H33N3O2S — CID 172620532

IUPAC3-[[4-(azetidin-3-ylsulfinyl)phenoxy]methyl]-1-propylpiperazine;ethane
SMILESCC.CCCN1CCNC(COc2ccc(S(=O)C3CNC3)cc2)C1
InChIInChI=1S/C17H27N3O2S.C2H6/c1-2-8-20-9-7-19-14(12-20)13-22-15-3-5-16(6-4-15)23(21)17-10-18-11-17;1-2/h3-6,14,17-19H,2,7-13H2,1H3;1-2H3
InChIKeyXPSQAKCZLDONJJ-UHFFFAOYSA-N
MW367.56 g/mol
LogP1.85
Rot. Bonds7

About 3-[[4-(azetidin-3-ylsulfinyl)phenoxy]methyl]-1-propylpiperazine;ethane

3-[[4-(azetidin-3-ylsulfinyl)phenoxy]methyl]-1-propylpiperazine;ethane (PubChem CID 172620532) has the molecular formula C19H33N3O2S and a molecular weight of 367.56 g/mol. Its IUPAC name is 3-[[4-(azetidin-3-ylsulfinyl)phenoxy]methyl]-1-propylpiperazine;ethane.

Molecular Properties

Compound Name3-[[4-(azetidin-3-ylsulfinyl)phenoxy]methyl]-1-propylpiperazine;ethane
PubChem CID172620532
Molecular FormulaC19H33N3O2S
Molecular Weight367.56 g/mol
Exact Mass367.23
IUPAC Name3-[[4-(azetidin-3-ylsulfinyl)phenoxy]methyl]-1-propylpiperazine;ethane
SMILESCC.CCCN1CCNC(COc2ccc(S(=O)C3CNC3)cc2)C1
InChIInChI=1S/C17H27N3O2S.C2H6/c1-2-8-20-9-7-19-14(12-20)13-22-15-3-5-16(6-4-15)23(21)17-10-18-11-17;1-2/h3-6,14,17-19H,2,7-13H2,1H3;1-2H3
InChIKeyXPSQAKCZLDONJJ-UHFFFAOYSA-N
XLogP1.85
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.56
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[(4-butylpiperazin-2-yl)methoxy]phenyl]sulfinyl-2-methylpropan-1-ol;ethane
CID 164906386
2-[4-[(4-butylpiperazin-2-yl)methoxy]phenyl]sulfinyl-2-methylpropan-1-ol
CID 164906387
1-butyl-3-[[4-(1-methylsulfanylethyl)phenoxy]methyl]piperazine
CID 172620509
1-[2-(4-bromophenoxy)ethyl]-3-propylpiperazine
CID 64832801
(3S)-3-[[4-(azetidin-3-ylsulfonyl)phenoxy]methyl]-1-[2-(3-chlorophenyl)ethyl]piperazine
CID 164906304
(3S)-3-methyl-1-[2-(4-propoxyphenoxy)ethyl]piperazine
CID 104977061
1-[3-[4-[[4-(3-methylbutyl)piperazin-2-yl]methoxy]phenyl]sulfonylazetidin-1-yl]ethanone
CID 172620293
1-[2-(5-chloro-2-methoxyphenyl)ethyl]-3-[(4-methylsulfonylphenoxy)methyl]piperazine
CID 164906298
(3S)-1-[2-(3-chlorophenyl)ethyl]-3-[[4-[(1S)-1-methylsulfonylethyl]phenoxy]methyl]piperazine
CID 172620403
(3S)-1-[2-(3-chlorophenyl)ethyl]-3-[[4-[(1R)-1-methylsulfonylethyl]phenoxy]methyl]piperazine
CID 172620461
1-[2-(4-ethoxyphenoxy)ethyl]-3-methylpiperazine
CID 65448827
(3R)-1-[2-(4-chlorophenoxy)ethyl]-3-methylpiperazine
CID 96925924

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(azetidin-3-ylsulfinyl)phenoxy]methyl]-1-propylpiperazine;ethane?
The IUPAC name of 3-[[4-(azetidin-3-ylsulfinyl)phenoxy]methyl]-1-propylpiperazine;ethane (CID 172620532) is 3-[[4-(azetidin-3-ylsulfinyl)phenoxy]methyl]-1-propylpiperazine;ethane.
What is the SMILES notation for 3-[[4-(azetidin-3-ylsulfinyl)phenoxy]methyl]-1-propylpiperazine;ethane?
The canonical SMILES for 3-[[4-(azetidin-3-ylsulfinyl)phenoxy]methyl]-1-propylpiperazine;ethane is CC.CCCN1CCNC(COc2ccc(S(=O)C3CNC3)cc2)C1.
What is the InChIKey of 3-[[4-(azetidin-3-ylsulfinyl)phenoxy]methyl]-1-propylpiperazine;ethane?
The InChIKey is XPSQAKCZLDONJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2S.C2H6/c1-2-8-20-9-7-19-14(12-20)13-22-15-3-5-16(6-4-15)23(21)17-10-18-11-17;1-2/h3-6,14,17-19H,2,7-13H2,1H3;1-2H3.
What are the key properties of 3-[[4-(azetidin-3-ylsulfinyl)phenoxy]methyl]-1-propylpiperazine;ethane?
3-[[4-(azetidin-3-ylsulfinyl)phenoxy]methyl]-1-propylpiperazine;ethane has a molecular weight of 367.56 g/mol, XLogP of 1.85, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(azetidin-3-ylsulfinyl)phenoxy]methyl]-1-propylpiperazine;ethane is sourced from PubChem (CID 172620532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).