(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-2-quinazolin-4-ylsulfanylpropan-1-one

C22H25N4OS+ — CID 9324283

IUPAC(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-2-quinazolin-4-ylsulfanylpropan-1-one
SMILESC[C@H](Sc1ncnc2ccccc12)C(=O)N1CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C22H24N4OS/c1-17(28-21-19-9-5-6-10-20(19)23-16-24-21)22(27)26-13-11-25(12-14-26)15-18-7-3-2-4-8-18/h2-10,16-17H,11-15H2,1H3/p+1/t17-/m0/s1
InChIKeyOHSYFGFQXLYLQR-KRWDZBQOSA-O
MW393.54 g/mol
LogP2.04
Rot. Bonds5

About (2S)-1-(4-benzylpiperazin-4-ium-1-yl)-2-quinazolin-4-ylsulfanylpropan-1-one

(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-2-quinazolin-4-ylsulfanylpropan-1-one (PubChem CID 9324283) has the molecular formula C22H25N4OS+ and a molecular weight of 393.54 g/mol. Its IUPAC name is (2S)-1-(4-benzylpiperazin-4-ium-1-yl)-2-quinazolin-4-ylsulfanylpropan-1-one.

Molecular Properties

Compound Name(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-2-quinazolin-4-ylsulfanylpropan-1-one
PubChem CID9324283
Molecular FormulaC22H25N4OS+
Molecular Weight393.54 g/mol
Exact Mass393.17
IUPAC Name(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-2-quinazolin-4-ylsulfanylpropan-1-one
SMILESC[C@H](Sc1ncnc2ccccc12)C(=O)N1CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C22H24N4OS/c1-17(28-21-19-9-5-6-10-20(19)23-16-24-21)22(27)26-13-11-25(12-14-26)15-18-7-3-2-4-8-18/h2-10,16-17H,11-15H2,1H3/p+1/t17-/m0/s1
InChIKeyOHSYFGFQXLYLQR-KRWDZBQOSA-O
XLogP2.04
TPSA50.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.54
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-1-(4-benzylpiperazin-4-ium-1-yl)-2-quinazolin-4-ylsulfanylpropan-1-one with MolForge

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Related Compounds

(2S)-1-(4-ethylpiperazin-4-ium-1-yl)-2-(2-methylquinazolin-4-yl)sulfanylpropan-1-one
CID 7145311
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-quinazolin-4-ylsulfanylpropan-1-one
CID 9324175
(2S)-1-(4-ethylpiperazin-4-ium-1-yl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylpropan-1-one
CID 7889429
1-(2-ethylpiperidin-1-yl)-2-quinazolin-4-ylsulfanylpropan-1-one
CID 78761223
(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-2-quinoxalin-2-yloxypropan-1-one
CID 7986952
(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-quinazolin-4-ylsulfanylpropan-1-one
CID 9324206
(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-2-(1-cyclopentyltetrazol-5-yl)sulfanylpropan-1-one
CID 9461174
1-(4-benzylpiperazin-4-ium-1-yl)-2-methylpentan-1-one
CID 4745475
(2R)-1-(4-benzylpiperazin-4-ium-1-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 9266342
(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-2-phthalazin-1-yloxypropan-1-one
CID 8003159
4-[(2R)-2-quinazolin-4-ylsulfanylpropanoyl]-1,3-dihydroquinoxalin-2-one
CID 41142808
1-(4-fluorophenyl)-2-quinazolin-4-ylsulfanylpropan-1-one
CID 78761229

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-benzylpiperazin-4-ium-1-yl)-2-quinazolin-4-ylsulfanylpropan-1-one?
The IUPAC name of (2S)-1-(4-benzylpiperazin-4-ium-1-yl)-2-quinazolin-4-ylsulfanylpropan-1-one (CID 9324283) is (2S)-1-(4-benzylpiperazin-4-ium-1-yl)-2-quinazolin-4-ylsulfanylpropan-1-one.
What is the SMILES notation for (2S)-1-(4-benzylpiperazin-4-ium-1-yl)-2-quinazolin-4-ylsulfanylpropan-1-one?
The canonical SMILES for (2S)-1-(4-benzylpiperazin-4-ium-1-yl)-2-quinazolin-4-ylsulfanylpropan-1-one is C[C@H](Sc1ncnc2ccccc12)C(=O)N1CC[NH+](Cc2ccccc2)CC1.
What is the InChIKey of (2S)-1-(4-benzylpiperazin-4-ium-1-yl)-2-quinazolin-4-ylsulfanylpropan-1-one?
The InChIKey is OHSYFGFQXLYLQR-KRWDZBQOSA-O. The full InChI is InChI=1S/C22H24N4OS/c1-17(28-21-19-9-5-6-10-20(19)23-16-24-21)22(27)26-13-11-25(12-14-26)15-18-7-3-2-4-8-18/h2-10,16-17H,11-15H2,1H3/p+1/t17-/m0/s1.
What are the key properties of (2S)-1-(4-benzylpiperazin-4-ium-1-yl)-2-quinazolin-4-ylsulfanylpropan-1-one?
(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-2-quinazolin-4-ylsulfanylpropan-1-one has a molecular weight of 393.54 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-benzylpiperazin-4-ium-1-yl)-2-quinazolin-4-ylsulfanylpropan-1-one is sourced from PubChem (CID 9324283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).