1-(5-fluoro-1-benzothiophen-3-yl)-3-(4-naphthalen-1-ylpiperazin-1-yl)propan-1-ol

C25H25FN2OS — CID 11091096

IUPAC1-(5-fluoro-1-benzothiophen-3-yl)-3-(4-naphthalen-1-ylpiperazin-1-yl)propan-1-ol
SMILESOC(CCN1CCN(c2cccc3ccccc23)CC1)c1csc2ccc(F)cc12
InChIInChI=1S/C25H25FN2OS/c26-19-8-9-25-21(16-19)22(17-30-25)24(29)10-11-27-12-14-28(15-13-27)23-7-3-5-18-4-1-2-6-20(18)23/h1-9,16-17,24,29H,10-15H2
InChIKeyUBSRWNBGOMICGX-UHFFFAOYSA-N
MW420.55 g/mol
LogP5.44
Rot. Bonds5

About 1-(5-fluoro-1-benzothiophen-3-yl)-3-(4-naphthalen-1-ylpiperazin-1-yl)propan-1-ol

1-(5-fluoro-1-benzothiophen-3-yl)-3-(4-naphthalen-1-ylpiperazin-1-yl)propan-1-ol (PubChem CID 11091096) has the molecular formula C25H25FN2OS and a molecular weight of 420.55 g/mol. Its IUPAC name is 1-(5-fluoro-1-benzothiophen-3-yl)-3-(4-naphthalen-1-ylpiperazin-1-yl)propan-1-ol.

Molecular Properties

Compound Name1-(5-fluoro-1-benzothiophen-3-yl)-3-(4-naphthalen-1-ylpiperazin-1-yl)propan-1-ol
PubChem CID11091096
Molecular FormulaC25H25FN2OS
Molecular Weight420.55 g/mol
Exact Mass420.17
IUPAC Name1-(5-fluoro-1-benzothiophen-3-yl)-3-(4-naphthalen-1-ylpiperazin-1-yl)propan-1-ol
SMILESOC(CCN1CCN(c2cccc3ccccc23)CC1)c1csc2ccc(F)cc12
InChIInChI=1S/C25H25FN2OS/c26-19-8-9-25-21(16-19)22(17-30-25)24(29)10-11-27-12-14-28(15-13-27)23-7-3-5-18-4-1-2-6-20(18)23/h1-9,16-17,24,29H,10-15H2
InChIKeyUBSRWNBGOMICGX-UHFFFAOYSA-N
XLogP5.44
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.55
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-1-benzothiophen-3-yl)-3-(4-naphthalen-1-ylpiperazin-1-yl)propan-1-ol?
The IUPAC name of 1-(5-fluoro-1-benzothiophen-3-yl)-3-(4-naphthalen-1-ylpiperazin-1-yl)propan-1-ol (CID 11091096) is 1-(5-fluoro-1-benzothiophen-3-yl)-3-(4-naphthalen-1-ylpiperazin-1-yl)propan-1-ol.
What is the SMILES notation for 1-(5-fluoro-1-benzothiophen-3-yl)-3-(4-naphthalen-1-ylpiperazin-1-yl)propan-1-ol?
The canonical SMILES for 1-(5-fluoro-1-benzothiophen-3-yl)-3-(4-naphthalen-1-ylpiperazin-1-yl)propan-1-ol is OC(CCN1CCN(c2cccc3ccccc23)CC1)c1csc2ccc(F)cc12.
What is the InChIKey of 1-(5-fluoro-1-benzothiophen-3-yl)-3-(4-naphthalen-1-ylpiperazin-1-yl)propan-1-ol?
The InChIKey is UBSRWNBGOMICGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN2OS/c26-19-8-9-25-21(16-19)22(17-30-25)24(29)10-11-27-12-14-28(15-13-27)23-7-3-5-18-4-1-2-6-20(18)23/h1-9,16-17,24,29H,10-15H2.
What are the key properties of 1-(5-fluoro-1-benzothiophen-3-yl)-3-(4-naphthalen-1-ylpiperazin-1-yl)propan-1-ol?
1-(5-fluoro-1-benzothiophen-3-yl)-3-(4-naphthalen-1-ylpiperazin-1-yl)propan-1-ol has a molecular weight of 420.55 g/mol, XLogP of 5.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-1-benzothiophen-3-yl)-3-(4-naphthalen-1-ylpiperazin-1-yl)propan-1-ol is sourced from PubChem (CID 11091096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).