3-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-1-(5-fluoro-1-benzothiophen-3-yl)propan-1-ol

C23H25FN2O3S — CID 10180988

IUPAC3-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-1-(5-fluoro-1-benzothiophen-3-yl)propan-1-ol
SMILESOC(CCN1CCN(c2cccc3c2OCCO3)CC1)c1csc2ccc(F)cc12
InChIInChI=1S/C23H25FN2O3S/c24-16-4-5-22-17(14-16)18(15-30-22)20(27)6-7-25-8-10-26(11-9-25)19-2-1-3-21-23(19)29-13-12-28-21/h1-5,14-15,20,27H,6-13H2
InChIKeyHHHBXYJMJDRSJI-UHFFFAOYSA-N
MW428.53 g/mol
LogP4.06
Rot. Bonds5

About 3-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-1-(5-fluoro-1-benzothiophen-3-yl)propan-1-ol

3-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-1-(5-fluoro-1-benzothiophen-3-yl)propan-1-ol (PubChem CID 10180988) has the molecular formula C23H25FN2O3S and a molecular weight of 428.53 g/mol. Its IUPAC name is 3-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-1-(5-fluoro-1-benzothiophen-3-yl)propan-1-ol.

Molecular Properties

Compound Name3-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-1-(5-fluoro-1-benzothiophen-3-yl)propan-1-ol
PubChem CID10180988
Molecular FormulaC23H25FN2O3S
Molecular Weight428.53 g/mol
Exact Mass428.16
IUPAC Name3-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-1-(5-fluoro-1-benzothiophen-3-yl)propan-1-ol
SMILESOC(CCN1CCN(c2cccc3c2OCCO3)CC1)c1csc2ccc(F)cc12
InChIInChI=1S/C23H25FN2O3S/c24-16-4-5-22-17(14-16)18(15-30-22)20(27)6-7-25-8-10-26(11-9-25)19-2-1-3-21-23(19)29-13-12-28-21/h1-5,14-15,20,27H,6-13H2
InChIKeyHHHBXYJMJDRSJI-UHFFFAOYSA-N
XLogP4.06
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(Benzo[b]thiophene-3-yl)-3-[4-(2-methoxyphenyl)piperazino]-1-propanol
CID 9886269
1-(5-Fluoro-1-benzothiophen-3-yl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-ol
CID 10069586
1-(1-Benzothiophen-3-yl)-3-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propan-1-ol
CID 10319395
1-Benzo[b]thiophen-3-yl-3-[4-(4-fluoro-2-methoxy-phenyl)-piperazin-1-yl]-propan-1-ol
CID 10621014
1-(benzo[b]thiophen-3-yl)-3-(4-(3,4-dihydro-2H-benzo[b][1,4]dioxepin-6-yl)piperazin-1-yl)propan-1-ol
CID 11091176
3-(4-Benzo[1,3]dioxol-4-yl-piperazin-1-yl)-1-(5-fluoro-benzo[b]thiophen-3-yl)-propan-1-ol
CID 11090981
3-(4-(3,4-dihydro-2H-benzo[b][1,4]dioxepin-6-yl)piperazin-1-yl)-1-(5-fluorobenzo[b]thiophen-3-yl)propan-1-ol
CID 11123104
3-[4-(1,3-Benzodioxol-4-yl)-3-methylpiperazin-1-yl]-1-(5-fluoro-1-benzothiophen-3-yl)propan-1-ol
CID 46886862
1-(3,5-Dimethyl-1-benzothiophen-2-yl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-ol
CID 10001622
1-(5-Fluoro-1-benzothiophen-2-yl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-ol
CID 44215302
1-(2,3-Dihydro-1,4-benzodioxin-5-yl)-4-(3-thiophen-3-ylpropyl)piperazine
CID 9862970
1-(2,3-Dihydro-1,4-benzodioxin-5-yl)-4-(2-thieno[2,3-b]thiophen-5-ylethyl)piperazine
CID 44211443

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-1-(5-fluoro-1-benzothiophen-3-yl)propan-1-ol?
The IUPAC name of 3-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-1-(5-fluoro-1-benzothiophen-3-yl)propan-1-ol (CID 10180988) is 3-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-1-(5-fluoro-1-benzothiophen-3-yl)propan-1-ol.
What is the SMILES notation for 3-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-1-(5-fluoro-1-benzothiophen-3-yl)propan-1-ol?
The canonical SMILES for 3-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-1-(5-fluoro-1-benzothiophen-3-yl)propan-1-ol is OC(CCN1CCN(c2cccc3c2OCCO3)CC1)c1csc2ccc(F)cc12.
What is the InChIKey of 3-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-1-(5-fluoro-1-benzothiophen-3-yl)propan-1-ol?
The InChIKey is HHHBXYJMJDRSJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2O3S/c24-16-4-5-22-17(14-16)18(15-30-22)20(27)6-7-25-8-10-26(11-9-25)19-2-1-3-21-23(19)29-13-12-28-21/h1-5,14-15,20,27H,6-13H2.
What are the key properties of 3-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-1-(5-fluoro-1-benzothiophen-3-yl)propan-1-ol?
3-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-1-(5-fluoro-1-benzothiophen-3-yl)propan-1-ol has a molecular weight of 428.53 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-1-(5-fluoro-1-benzothiophen-3-yl)propan-1-ol is sourced from PubChem (CID 10180988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).