1-[4-(2-methylsulfanylethyl)piperazin-1-yl]-2-[3-(tetrazol-1-yl)phenoxy]ethanone

C16H22N6O2S — CID 118767728

IUPAC1-[4-(2-methylsulfanylethyl)piperazin-1-yl]-2-[3-(tetrazol-1-yl)phenoxy]ethanone
SMILESCSCCN1CCN(C(=O)COc2cccc(-n3cnnn3)c2)CC1
InChIInChI=1S/C16H22N6O2S/c1-25-10-9-20-5-7-21(8-6-20)16(23)12-24-15-4-2-3-14(11-15)22-13-17-18-19-22/h2-4,11,13H,5-10,12H2,1H3
InChIKeyXCRLRCJMRBSXPA-UHFFFAOYSA-N
MW362.46 g/mol
LogP0.55
Rot. Bonds7

About 1-[4-(2-methylsulfanylethyl)piperazin-1-yl]-2-[3-(tetrazol-1-yl)phenoxy]ethanone

1-[4-(2-methylsulfanylethyl)piperazin-1-yl]-2-[3-(tetrazol-1-yl)phenoxy]ethanone (PubChem CID 118767728) has the molecular formula C16H22N6O2S and a molecular weight of 362.46 g/mol. Its IUPAC name is 1-[4-(2-methylsulfanylethyl)piperazin-1-yl]-2-[3-(tetrazol-1-yl)phenoxy]ethanone.

Molecular Properties

Compound Name1-[4-(2-methylsulfanylethyl)piperazin-1-yl]-2-[3-(tetrazol-1-yl)phenoxy]ethanone
PubChem CID118767728
Molecular FormulaC16H22N6O2S
Molecular Weight362.46 g/mol
Exact Mass362.15
IUPAC Name1-[4-(2-methylsulfanylethyl)piperazin-1-yl]-2-[3-(tetrazol-1-yl)phenoxy]ethanone
SMILESCSCCN1CCN(C(=O)COc2cccc(-n3cnnn3)c2)CC1
InChIInChI=1S/C16H22N6O2S/c1-25-10-9-20-5-7-21(8-6-20)16(23)12-24-15-4-2-3-14(11-15)22-13-17-18-19-22/h2-4,11,13H,5-10,12H2,1H3
InChIKeyXCRLRCJMRBSXPA-UHFFFAOYSA-N
XLogP0.55
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[4-(2-methylsulfanylethyl)piperazin-1-yl]-2-[3-(tetrazol-1-yl)phenoxy]ethanone with MolForge

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Related Compounds

1-(4-methylpiperidin-1-yl)-2-[3-(tetrazol-1-yl)phenoxy]ethanone
CID 7769219
1-(3-methylpiperidin-1-yl)-2-[3-(tetrazol-1-yl)phenoxy]ethanone
CID 17461140
1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-2-[3-(tetrazol-1-yl)phenoxy]ethanone
CID 118763560
methyl 1-[2-[3-(tetrazol-1-yl)phenoxy]acetyl]piperidine-4-carboxylate
CID 7768488
2-[3-(tetrazol-1-yl)phenoxy]acetamide
CID 1140135
1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-2-[4-(tetrazol-1-yl)phenoxy]ethanone
CID 35529114
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[3-(tetrazol-1-yl)phenoxy]ethanone
CID 17463367
1-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-2-[3-(tetrazol-1-yl)phenoxy]ethanone
CID 72907199
(2S)-2-[3-(tetrazol-1-yl)phenoxy]propanoic acid
CID 7026167
N-cycloheptyl-2-[3-(tetrazol-1-yl)phenoxy]acetamide
CID 26215976
3-[3-(tetrazol-1-yl)phenoxy]propanoic acid
CID 82513199
[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-[3-(tetrazol-1-yl)phenyl]methanone
CID 39191568

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methylsulfanylethyl)piperazin-1-yl]-2-[3-(tetrazol-1-yl)phenoxy]ethanone?
The IUPAC name of 1-[4-(2-methylsulfanylethyl)piperazin-1-yl]-2-[3-(tetrazol-1-yl)phenoxy]ethanone (CID 118767728) is 1-[4-(2-methylsulfanylethyl)piperazin-1-yl]-2-[3-(tetrazol-1-yl)phenoxy]ethanone.
What is the SMILES notation for 1-[4-(2-methylsulfanylethyl)piperazin-1-yl]-2-[3-(tetrazol-1-yl)phenoxy]ethanone?
The canonical SMILES for 1-[4-(2-methylsulfanylethyl)piperazin-1-yl]-2-[3-(tetrazol-1-yl)phenoxy]ethanone is CSCCN1CCN(C(=O)COc2cccc(-n3cnnn3)c2)CC1.
What is the InChIKey of 1-[4-(2-methylsulfanylethyl)piperazin-1-yl]-2-[3-(tetrazol-1-yl)phenoxy]ethanone?
The InChIKey is XCRLRCJMRBSXPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O2S/c1-25-10-9-20-5-7-21(8-6-20)16(23)12-24-15-4-2-3-14(11-15)22-13-17-18-19-22/h2-4,11,13H,5-10,12H2,1H3.
What are the key properties of 1-[4-(2-methylsulfanylethyl)piperazin-1-yl]-2-[3-(tetrazol-1-yl)phenoxy]ethanone?
1-[4-(2-methylsulfanylethyl)piperazin-1-yl]-2-[3-(tetrazol-1-yl)phenoxy]ethanone has a molecular weight of 362.46 g/mol, XLogP of 0.55, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methylsulfanylethyl)piperazin-1-yl]-2-[3-(tetrazol-1-yl)phenoxy]ethanone is sourced from PubChem (CID 118767728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).