1-(1-benzothiophen-3-yl)-3-(4-quinolin-6-ylpiperazin-1-yl)propan-1-ol

C24H25N3OS — CID 10179327

IUPAC1-(1-benzothiophen-3-yl)-3-(4-quinolin-6-ylpiperazin-1-yl)propan-1-ol
SMILESOC(CCN1CCN(c2ccc3ncccc3c2)CC1)c1csc2ccccc12
InChIInChI=1S/C24H25N3OS/c28-23(21-17-29-24-6-2-1-5-20(21)24)9-11-26-12-14-27(15-13-26)19-7-8-22-18(16-19)4-3-10-25-22/h1-8,10,16-17,23,28H,9,11-15H2
InChIKeySMGADQUWFYVSES-UHFFFAOYSA-N
MW403.55 g/mol
LogP4.70
Rot. Bonds5

About 1-(1-benzothiophen-3-yl)-3-(4-quinolin-6-ylpiperazin-1-yl)propan-1-ol

1-(1-benzothiophen-3-yl)-3-(4-quinolin-6-ylpiperazin-1-yl)propan-1-ol (PubChem CID 10179327) has the molecular formula C24H25N3OS and a molecular weight of 403.55 g/mol. Its IUPAC name is 1-(1-benzothiophen-3-yl)-3-(4-quinolin-6-ylpiperazin-1-yl)propan-1-ol.

Molecular Properties

Compound Name1-(1-benzothiophen-3-yl)-3-(4-quinolin-6-ylpiperazin-1-yl)propan-1-ol
PubChem CID10179327
Molecular FormulaC24H25N3OS
Molecular Weight403.55 g/mol
Exact Mass403.17
IUPAC Name1-(1-benzothiophen-3-yl)-3-(4-quinolin-6-ylpiperazin-1-yl)propan-1-ol
SMILESOC(CCN1CCN(c2ccc3ncccc3c2)CC1)c1csc2ccccc12
InChIInChI=1S/C24H25N3OS/c28-23(21-17-29-24-6-2-1-5-20(21)24)9-11-26-12-14-27(15-13-26)19-7-8-22-18(16-19)4-3-10-25-22/h1-8,10,16-17,23,28H,9,11-15H2
InChIKeySMGADQUWFYVSES-UHFFFAOYSA-N
XLogP4.70
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 54.70
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-quinolin-6-ylpiperazin-1-yl)propan-1-ol?
The IUPAC name of 1-(1-benzothiophen-3-yl)-3-(4-quinolin-6-ylpiperazin-1-yl)propan-1-ol (CID 10179327) is 1-(1-benzothiophen-3-yl)-3-(4-quinolin-6-ylpiperazin-1-yl)propan-1-ol.
What is the SMILES notation for 1-(1-benzothiophen-3-yl)-3-(4-quinolin-6-ylpiperazin-1-yl)propan-1-ol?
The canonical SMILES for 1-(1-benzothiophen-3-yl)-3-(4-quinolin-6-ylpiperazin-1-yl)propan-1-ol is OC(CCN1CCN(c2ccc3ncccc3c2)CC1)c1csc2ccccc12.
What is the InChIKey of 1-(1-benzothiophen-3-yl)-3-(4-quinolin-6-ylpiperazin-1-yl)propan-1-ol?
The InChIKey is SMGADQUWFYVSES-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3OS/c28-23(21-17-29-24-6-2-1-5-20(21)24)9-11-26-12-14-27(15-13-26)19-7-8-22-18(16-19)4-3-10-25-22/h1-8,10,16-17,23,28H,9,11-15H2.
What are the key properties of 1-(1-benzothiophen-3-yl)-3-(4-quinolin-6-ylpiperazin-1-yl)propan-1-ol?
1-(1-benzothiophen-3-yl)-3-(4-quinolin-6-ylpiperazin-1-yl)propan-1-ol has a molecular weight of 403.55 g/mol, XLogP of 4.70, 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-quinolin-6-ylpiperazin-1-yl)propan-1-ol is sourced from PubChem (CID 10179327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).