1-(4-benzylpiperazin-4-ium-1-yl)-2-quinolin-2-ylsulfanylethanone

C22H24N3OS+ — CID 7755413

IUPAC1-(4-benzylpiperazin-4-ium-1-yl)-2-quinolin-2-ylsulfanylethanone
SMILESO=C(CSc1ccc2ccccc2n1)N1CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C22H23N3OS/c26-22(17-27-21-11-10-19-8-4-5-9-20(19)23-21)25-14-12-24(13-15-25)16-18-6-2-1-3-7-18/h1-11H,12-17H2/p+1
InChIKeyNFQCOBUQSBDTGU-UHFFFAOYSA-O
MW378.52 g/mol
LogP2.25
Rot. Bonds5

About 1-(4-benzylpiperazin-4-ium-1-yl)-2-quinolin-2-ylsulfanylethanone

1-(4-benzylpiperazin-4-ium-1-yl)-2-quinolin-2-ylsulfanylethanone (PubChem CID 7755413) has the molecular formula C22H24N3OS+ and a molecular weight of 378.52 g/mol. Its IUPAC name is 1-(4-benzylpiperazin-4-ium-1-yl)-2-quinolin-2-ylsulfanylethanone.

Molecular Properties

Compound Name1-(4-benzylpiperazin-4-ium-1-yl)-2-quinolin-2-ylsulfanylethanone
PubChem CID7755413
Molecular FormulaC22H24N3OS+
Molecular Weight378.52 g/mol
Exact Mass378.16
IUPAC Name1-(4-benzylpiperazin-4-ium-1-yl)-2-quinolin-2-ylsulfanylethanone
SMILESO=C(CSc1ccc2ccccc2n1)N1CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C22H23N3OS/c26-22(17-27-21-11-10-19-8-4-5-9-20(19)23-21)25-14-12-24(13-15-25)16-18-6-2-1-3-7-18/h1-11H,12-17H2/p+1
InChIKeyNFQCOBUQSBDTGU-UHFFFAOYSA-O
XLogP2.25
TPSA37.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperazin-4-ium-1-yl)-2-quinolin-2-ylsulfanylethanone?
The IUPAC name of 1-(4-benzylpiperazin-4-ium-1-yl)-2-quinolin-2-ylsulfanylethanone (CID 7755413) is 1-(4-benzylpiperazin-4-ium-1-yl)-2-quinolin-2-ylsulfanylethanone.
What is the SMILES notation for 1-(4-benzylpiperazin-4-ium-1-yl)-2-quinolin-2-ylsulfanylethanone?
The canonical SMILES for 1-(4-benzylpiperazin-4-ium-1-yl)-2-quinolin-2-ylsulfanylethanone is O=C(CSc1ccc2ccccc2n1)N1CC[NH+](Cc2ccccc2)CC1.
What is the InChIKey of 1-(4-benzylpiperazin-4-ium-1-yl)-2-quinolin-2-ylsulfanylethanone?
The InChIKey is NFQCOBUQSBDTGU-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H23N3OS/c26-22(17-27-21-11-10-19-8-4-5-9-20(19)23-21)25-14-12-24(13-15-25)16-18-6-2-1-3-7-18/h1-11H,12-17H2/p+1.
What are the key properties of 1-(4-benzylpiperazin-4-ium-1-yl)-2-quinolin-2-ylsulfanylethanone?
1-(4-benzylpiperazin-4-ium-1-yl)-2-quinolin-2-ylsulfanylethanone has a molecular weight of 378.52 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperazin-4-ium-1-yl)-2-quinolin-2-ylsulfanylethanone is sourced from PubChem (CID 7755413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).