1-(1-benzothiophen-3-yl)-3-[4-(2-methylquinolin-8-yl)piperazin-1-yl]propan-1-ol

C25H27N3OS — CID 10873456

IUPAC1-(1-benzothiophen-3-yl)-3-[4-(2-methylquinolin-8-yl)piperazin-1-yl]propan-1-ol
SMILESCc1ccc2cccc(N3CCN(CCC(O)c4csc5ccccc45)CC3)c2n1
InChIInChI=1S/C25H27N3OS/c1-18-9-10-19-5-4-7-22(25(19)26-18)28-15-13-27(14-16-28)12-11-23(29)21-17-30-24-8-3-2-6-20(21)24/h2-10,17,23,29H,11-16H2,1H3
InChIKeyXSXIANABPCNAPP-UHFFFAOYSA-N
MW417.58 g/mol
LogP5.00
Rot. Bonds5

About 1-(1-benzothiophen-3-yl)-3-[4-(2-methylquinolin-8-yl)piperazin-1-yl]propan-1-ol

1-(1-benzothiophen-3-yl)-3-[4-(2-methylquinolin-8-yl)piperazin-1-yl]propan-1-ol (PubChem CID 10873456) has the molecular formula C25H27N3OS and a molecular weight of 417.58 g/mol. Its IUPAC name is 1-(1-benzothiophen-3-yl)-3-[4-(2-methylquinolin-8-yl)piperazin-1-yl]propan-1-ol.

Molecular Properties

Compound Name1-(1-benzothiophen-3-yl)-3-[4-(2-methylquinolin-8-yl)piperazin-1-yl]propan-1-ol
PubChem CID10873456
Molecular FormulaC25H27N3OS
Molecular Weight417.58 g/mol
Exact Mass417.19
IUPAC Name1-(1-benzothiophen-3-yl)-3-[4-(2-methylquinolin-8-yl)piperazin-1-yl]propan-1-ol
SMILESCc1ccc2cccc(N3CCN(CCC(O)c4csc5ccccc45)CC3)c2n1
InChIInChI=1S/C25H27N3OS/c1-18-9-10-19-5-4-7-22(25(19)26-18)28-15-13-27(14-16-28)12-11-23(29)21-17-30-24-8-3-2-6-20(21)24/h2-10,17,23,29H,11-16H2,1H3
InChIKeyXSXIANABPCNAPP-UHFFFAOYSA-N
XLogP5.00
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.58
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-3-yl)-3-[4-(2-methylquinolin-8-yl)piperazin-1-yl]propan-1-ol?
The IUPAC name of 1-(1-benzothiophen-3-yl)-3-[4-(2-methylquinolin-8-yl)piperazin-1-yl]propan-1-ol (CID 10873456) is 1-(1-benzothiophen-3-yl)-3-[4-(2-methylquinolin-8-yl)piperazin-1-yl]propan-1-ol.
What is the SMILES notation for 1-(1-benzothiophen-3-yl)-3-[4-(2-methylquinolin-8-yl)piperazin-1-yl]propan-1-ol?
The canonical SMILES for 1-(1-benzothiophen-3-yl)-3-[4-(2-methylquinolin-8-yl)piperazin-1-yl]propan-1-ol is Cc1ccc2cccc(N3CCN(CCC(O)c4csc5ccccc45)CC3)c2n1.
What is the InChIKey of 1-(1-benzothiophen-3-yl)-3-[4-(2-methylquinolin-8-yl)piperazin-1-yl]propan-1-ol?
The InChIKey is XSXIANABPCNAPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3OS/c1-18-9-10-19-5-4-7-22(25(19)26-18)28-15-13-27(14-16-28)12-11-23(29)21-17-30-24-8-3-2-6-20(21)24/h2-10,17,23,29H,11-16H2,1H3.
What are the key properties of 1-(1-benzothiophen-3-yl)-3-[4-(2-methylquinolin-8-yl)piperazin-1-yl]propan-1-ol?
1-(1-benzothiophen-3-yl)-3-[4-(2-methylquinolin-8-yl)piperazin-1-yl]propan-1-ol has a molecular weight of 417.58 g/mol, XLogP of 5.00, 5 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-(2-methylquinolin-8-yl)piperazin-1-yl]propan-1-ol is sourced from PubChem (CID 10873456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).