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

C25H26N2OS — CID 11079928

IUPAC1-(1-benzothiophen-3-yl)-3-(4-naphthalen-1-ylpiperazin-1-yl)propan-1-ol
SMILESOC(CCN1CCN(c2cccc3ccccc23)CC1)c1csc2ccccc12
InChIInChI=1S/C25H26N2OS/c28-24(22-18-29-25-11-4-3-9-21(22)25)12-13-26-14-16-27(17-15-26)23-10-5-7-19-6-1-2-8-20(19)23/h1-11,18,24,28H,12-17H2
InChIKeySSPZTQRQPYEDFI-UHFFFAOYSA-N
MW402.56 g/mol
LogP5.30
Rot. Bonds5

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

1-(1-benzothiophen-3-yl)-3-(4-naphthalen-1-ylpiperazin-1-yl)propan-1-ol (PubChem CID 11079928) has the molecular formula C25H26N2OS and a molecular weight of 402.56 g/mol. Its IUPAC name is 1-(1-benzothiophen-3-yl)-3-(4-naphthalen-1-ylpiperazin-1-yl)propan-1-ol.

Molecular Properties

Compound Name1-(1-benzothiophen-3-yl)-3-(4-naphthalen-1-ylpiperazin-1-yl)propan-1-ol
PubChem CID11079928
Molecular FormulaC25H26N2OS
Molecular Weight402.56 g/mol
Exact Mass402.18
IUPAC Name1-(1-benzothiophen-3-yl)-3-(4-naphthalen-1-ylpiperazin-1-yl)propan-1-ol
SMILESOC(CCN1CCN(c2cccc3ccccc23)CC1)c1csc2ccccc12
InChIInChI=1S/C25H26N2OS/c28-24(22-18-29-25-11-4-3-9-21(22)25)12-13-26-14-16-27(17-15-26)23-10-5-7-19-6-1-2-8-20(19)23/h1-11,18,24,28H,12-17H2
InChIKeySSPZTQRQPYEDFI-UHFFFAOYSA-N
XLogP5.30
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.56
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-3-yl)-3-(4-naphthalen-1-ylpiperazin-1-yl)propan-1-ol?
The IUPAC name of 1-(1-benzothiophen-3-yl)-3-(4-naphthalen-1-ylpiperazin-1-yl)propan-1-ol (CID 11079928) is 1-(1-benzothiophen-3-yl)-3-(4-naphthalen-1-ylpiperazin-1-yl)propan-1-ol.
What is the SMILES notation for 1-(1-benzothiophen-3-yl)-3-(4-naphthalen-1-ylpiperazin-1-yl)propan-1-ol?
The canonical SMILES for 1-(1-benzothiophen-3-yl)-3-(4-naphthalen-1-ylpiperazin-1-yl)propan-1-ol is OC(CCN1CCN(c2cccc3ccccc23)CC1)c1csc2ccccc12.
What is the InChIKey of 1-(1-benzothiophen-3-yl)-3-(4-naphthalen-1-ylpiperazin-1-yl)propan-1-ol?
The InChIKey is SSPZTQRQPYEDFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2OS/c28-24(22-18-29-25-11-4-3-9-21(22)25)12-13-26-14-16-27(17-15-26)23-10-5-7-19-6-1-2-8-20(19)23/h1-11,18,24,28H,12-17H2.
What are the key properties of 1-(1-benzothiophen-3-yl)-3-(4-naphthalen-1-ylpiperazin-1-yl)propan-1-ol?
1-(1-benzothiophen-3-yl)-3-(4-naphthalen-1-ylpiperazin-1-yl)propan-1-ol has a molecular weight of 402.56 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-3-yl)-3-(4-naphthalen-1-ylpiperazin-1-yl)propan-1-ol is sourced from PubChem (CID 11079928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).