1-(1-benzothiophen-3-yl)-3-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]propan-1-ol

C22H25FN2O2S — CID 10621014

IUPAC1-(1-benzothiophen-3-yl)-3-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]propan-1-ol
SMILESCOc1cc(F)ccc1N1CCN(CCC(O)c2csc3ccccc23)CC1
InChIInChI=1S/C22H25FN2O2S/c1-27-21-14-16(23)6-7-19(21)25-12-10-24(11-13-25)9-8-20(26)18-15-28-22-5-3-2-4-17(18)22/h2-7,14-15,20,26H,8-13H2,1H3
InChIKeyYOPXVYHUZKYRHM-UHFFFAOYSA-N
MW400.52 g/mol
LogP4.29
Rot. Bonds6

About 1-(1-benzothiophen-3-yl)-3-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]propan-1-ol

1-(1-benzothiophen-3-yl)-3-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]propan-1-ol (PubChem CID 10621014) has the molecular formula C22H25FN2O2S and a molecular weight of 400.52 g/mol. Its IUPAC name is 1-(1-benzothiophen-3-yl)-3-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]propan-1-ol.

Molecular Properties

Compound Name1-(1-benzothiophen-3-yl)-3-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]propan-1-ol
PubChem CID10621014
Molecular FormulaC22H25FN2O2S
Molecular Weight400.52 g/mol
Exact Mass400.16
IUPAC Name1-(1-benzothiophen-3-yl)-3-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]propan-1-ol
SMILESCOc1cc(F)ccc1N1CCN(CCC(O)c2csc3ccccc23)CC1
InChIInChI=1S/C22H25FN2O2S/c1-27-21-14-16(23)6-7-19(21)25-12-10-24(11-13-25)9-8-20(26)18-15-28-22-5-3-2-4-17(18)22/h2-7,14-15,20,26H,8-13H2,1H3
InChIKeyYOPXVYHUZKYRHM-UHFFFAOYSA-N
XLogP4.29
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-Benzo[b]thiophen-3-yl-3-[4-(2-methoxy-phenyl)-piperazin-1-yl]-propan-1-one
CID 9842861
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-(2-Methoxyphenyl)-4-(3-(naphthalen-1-yloxy)-3-(thiophen-3-yl)propyl)piperazine
CID 10095692
3-(4-(2,3-Dihydrobenzo[b][1,4]dioxin-5-yl)piperazin-1-yl)-1-(5-fluorobenzo[b]thiophen-3-yl)propan-1-ol
CID 10180988
1-(1-Benzothiophen-3-yl)-3-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propan-1-ol
CID 10319395
1-(2,5-Dimethylthiophen-3-yl)-3-(4-(2-methoxyphenyl)piperazin-1-yl)propan-1-ol
CID 10570535
1-(Benzo[b]thiophen-3-yl)-3-(4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl)propan-1-one
CID 10572945
2-(4-(3-(Benzo[b]thiophen-3-yl)-3-hydroxypropyl)piperazin-1-yl)phenol
CID 10619048
3-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-1-(5-methyl-thiophen-2-yl)-propan-1-ol
CID 10688951
3-(4-(2-Methoxyphenyl)piperazin-1-yl)-1-(thiophen-3-yl)propan-1-ol
CID 10735345
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

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-3-yl)-3-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]propan-1-ol?
The IUPAC name of 1-(1-benzothiophen-3-yl)-3-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]propan-1-ol (CID 10621014) is 1-(1-benzothiophen-3-yl)-3-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]propan-1-ol.
What is the SMILES notation for 1-(1-benzothiophen-3-yl)-3-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]propan-1-ol?
The canonical SMILES for 1-(1-benzothiophen-3-yl)-3-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]propan-1-ol is COc1cc(F)ccc1N1CCN(CCC(O)c2csc3ccccc23)CC1.
What is the InChIKey of 1-(1-benzothiophen-3-yl)-3-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]propan-1-ol?
The InChIKey is YOPXVYHUZKYRHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O2S/c1-27-21-14-16(23)6-7-19(21)25-12-10-24(11-13-25)9-8-20(26)18-15-28-22-5-3-2-4-17(18)22/h2-7,14-15,20,26H,8-13H2,1H3.
What are the key properties of 1-(1-benzothiophen-3-yl)-3-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]propan-1-ol?
1-(1-benzothiophen-3-yl)-3-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]propan-1-ol has a molecular weight of 400.52 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-3-yl)-3-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]propan-1-ol is sourced from PubChem (CID 10621014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).