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

C24H25N3OS — CID 10296991

IUPAC1-(1-benzothiophen-3-yl)-3-(4-quinolin-4-ylpiperazin-1-yl)propan-1-ol
SMILESOC(CCN1CCN(c2ccnc3ccccc23)CC1)c1csc2ccccc12
InChIInChI=1S/C24H25N3OS/c28-23(20-17-29-24-8-4-2-5-18(20)24)10-12-26-13-15-27(16-14-26)22-9-11-25-21-7-3-1-6-19(21)22/h1-9,11,17,23,28H,10,12-16H2
InChIKeyPBPHATQMCCALEO-UHFFFAOYSA-N
MW403.55 g/mol
LogP4.70
Rot. Bonds5

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

1-(1-benzothiophen-3-yl)-3-(4-quinolin-4-ylpiperazin-1-yl)propan-1-ol (PubChem CID 10296991) 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-4-ylpiperazin-1-yl)propan-1-ol.

Molecular Properties

Compound Name1-(1-benzothiophen-3-yl)-3-(4-quinolin-4-ylpiperazin-1-yl)propan-1-ol
PubChem CID10296991
Molecular FormulaC24H25N3OS
Molecular Weight403.55 g/mol
Exact Mass403.17
IUPAC Name1-(1-benzothiophen-3-yl)-3-(4-quinolin-4-ylpiperazin-1-yl)propan-1-ol
SMILESOC(CCN1CCN(c2ccnc3ccccc23)CC1)c1csc2ccccc12
InChIInChI=1S/C24H25N3OS/c28-23(20-17-29-24-8-4-2-5-18(20)24)10-12-26-13-15-27(16-14-26)22-9-11-25-21-7-3-1-6-19(21)22/h1-9,11,17,23,28H,10,12-16H2
InChIKeyPBPHATQMCCALEO-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-4-ylpiperazin-1-yl)propan-1-ol?
The IUPAC name of 1-(1-benzothiophen-3-yl)-3-(4-quinolin-4-ylpiperazin-1-yl)propan-1-ol (CID 10296991) is 1-(1-benzothiophen-3-yl)-3-(4-quinolin-4-ylpiperazin-1-yl)propan-1-ol.
What is the SMILES notation for 1-(1-benzothiophen-3-yl)-3-(4-quinolin-4-ylpiperazin-1-yl)propan-1-ol?
The canonical SMILES for 1-(1-benzothiophen-3-yl)-3-(4-quinolin-4-ylpiperazin-1-yl)propan-1-ol is OC(CCN1CCN(c2ccnc3ccccc23)CC1)c1csc2ccccc12.
What is the InChIKey of 1-(1-benzothiophen-3-yl)-3-(4-quinolin-4-ylpiperazin-1-yl)propan-1-ol?
The InChIKey is PBPHATQMCCALEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3OS/c28-23(20-17-29-24-8-4-2-5-18(20)24)10-12-26-13-15-27(16-14-26)22-9-11-25-21-7-3-1-6-19(21)22/h1-9,11,17,23,28H,10,12-16H2.
What are the key properties of 1-(1-benzothiophen-3-yl)-3-(4-quinolin-4-ylpiperazin-1-yl)propan-1-ol?
1-(1-benzothiophen-3-yl)-3-(4-quinolin-4-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-4-ylpiperazin-1-yl)propan-1-ol is sourced from PubChem (CID 10296991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).