3-[4-(1,3-benzodioxol-4-yl)piperazin-1-yl]-1-(5-fluoro-1-benzothiophen-3-yl)propan-1-ol

C22H23FN2O3S — CID 11090981

IUPAC3-[4-(1,3-benzodioxol-4-yl)piperazin-1-yl]-1-(5-fluoro-1-benzothiophen-3-yl)propan-1-ol
SMILESOC(CCN1CCN(c2cccc3c2OCO3)CC1)c1csc2ccc(F)cc12
InChIInChI=1S/C22H23FN2O3S/c23-15-4-5-21-16(12-15)17(13-29-21)19(26)6-7-24-8-10-25(11-9-24)18-2-1-3-20-22(18)28-14-27-20/h1-5,12-13,19,26H,6-11,14H2
InChIKeyORGSQSTZLGJRRN-UHFFFAOYSA-N
MW414.50 g/mol
LogP4.01
Rot. Bonds5

About 3-[4-(1,3-benzodioxol-4-yl)piperazin-1-yl]-1-(5-fluoro-1-benzothiophen-3-yl)propan-1-ol

3-[4-(1,3-benzodioxol-4-yl)piperazin-1-yl]-1-(5-fluoro-1-benzothiophen-3-yl)propan-1-ol (PubChem CID 11090981) has the molecular formula C22H23FN2O3S and a molecular weight of 414.50 g/mol. Its IUPAC name is 3-[4-(1,3-benzodioxol-4-yl)piperazin-1-yl]-1-(5-fluoro-1-benzothiophen-3-yl)propan-1-ol.

Molecular Properties

Compound Name3-[4-(1,3-benzodioxol-4-yl)piperazin-1-yl]-1-(5-fluoro-1-benzothiophen-3-yl)propan-1-ol
PubChem CID11090981
Molecular FormulaC22H23FN2O3S
Molecular Weight414.50 g/mol
Exact Mass414.14
IUPAC Name3-[4-(1,3-benzodioxol-4-yl)piperazin-1-yl]-1-(5-fluoro-1-benzothiophen-3-yl)propan-1-ol
SMILESOC(CCN1CCN(c2cccc3c2OCO3)CC1)c1csc2ccc(F)cc12
InChIInChI=1S/C22H23FN2O3S/c23-15-4-5-21-16(12-15)17(13-29-21)19(26)6-7-24-8-10-25(11-9-24)18-2-1-3-20-22(18)28-14-27-20/h1-5,12-13,19,26H,6-11,14H2
InChIKeyORGSQSTZLGJRRN-UHFFFAOYSA-N
XLogP4.01
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[4-(1,3-benzodioxol-4-yl)piperazin-1-yl]-1-(5-fluoro-1-benzothiophen-3-yl)propan-1-ol with MolForge

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Related Compounds

1-(5-chloro-1-benzothiophen-3-yl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-ol;dihydrochloride
CID 21183860
1-(5-fluoro-1-benzothiophen-3-yl)-3-[4-[4-nitro-2-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]propan-1-ol
CID 86298921
3-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-1-(5-methyl-1-benzothiophen-3-yl)propan-1-one
CID 11452959
2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethanol
CID 10683038
3-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]-5-fluoro-1H-indole;oxalic acid
CID 22725288
1-(1-benzothiophen-3-yl)-3-(4-quinolin-6-ylpiperazin-1-yl)propan-1-ol
CID 10179327
1-[4-[2-[4-(1,3-benzodioxol-4-yl)piperazin-1-yl]ethyl]cyclohexyl]-4,4,4-trifluorobutan-2-one
CID 159249472
N-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]-4-fluorobenzamide
CID 10430183
5-fluoro-2-[4-(2-hydroxyethyl)piperazin-1-yl]benzenecarboximidamide
CID 55232505
6-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-4-[2-(trifluoromethoxy)phenyl]hex-1-en-3-ol
CID 10322824
2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethanethiol
CID 125482847
1-[2-[4-(benzenesulfonylmethyl)cyclohexyl]ethyl]-4-(1,3-benzodioxol-4-yl)piperazine
CID 158085168

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,3-benzodioxol-4-yl)piperazin-1-yl]-1-(5-fluoro-1-benzothiophen-3-yl)propan-1-ol?
The IUPAC name of 3-[4-(1,3-benzodioxol-4-yl)piperazin-1-yl]-1-(5-fluoro-1-benzothiophen-3-yl)propan-1-ol (CID 11090981) is 3-[4-(1,3-benzodioxol-4-yl)piperazin-1-yl]-1-(5-fluoro-1-benzothiophen-3-yl)propan-1-ol.
What is the SMILES notation for 3-[4-(1,3-benzodioxol-4-yl)piperazin-1-yl]-1-(5-fluoro-1-benzothiophen-3-yl)propan-1-ol?
The canonical SMILES for 3-[4-(1,3-benzodioxol-4-yl)piperazin-1-yl]-1-(5-fluoro-1-benzothiophen-3-yl)propan-1-ol is OC(CCN1CCN(c2cccc3c2OCO3)CC1)c1csc2ccc(F)cc12.
What is the InChIKey of 3-[4-(1,3-benzodioxol-4-yl)piperazin-1-yl]-1-(5-fluoro-1-benzothiophen-3-yl)propan-1-ol?
The InChIKey is ORGSQSTZLGJRRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O3S/c23-15-4-5-21-16(12-15)17(13-29-21)19(26)6-7-24-8-10-25(11-9-24)18-2-1-3-20-22(18)28-14-27-20/h1-5,12-13,19,26H,6-11,14H2.
What are the key properties of 3-[4-(1,3-benzodioxol-4-yl)piperazin-1-yl]-1-(5-fluoro-1-benzothiophen-3-yl)propan-1-ol?
3-[4-(1,3-benzodioxol-4-yl)piperazin-1-yl]-1-(5-fluoro-1-benzothiophen-3-yl)propan-1-ol has a molecular weight of 414.50 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,3-benzodioxol-4-yl)piperazin-1-yl]-1-(5-fluoro-1-benzothiophen-3-yl)propan-1-ol is sourced from PubChem (CID 11090981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).