(2S)-1-(4-ethylpiperazin-4-ium-1-yl)-2-(2-methylquinazolin-4-yl)sulfanylpropan-1-one

C18H25N4OS+ — CID 7145311

IUPAC(2S)-1-(4-ethylpiperazin-4-ium-1-yl)-2-(2-methylquinazolin-4-yl)sulfanylpropan-1-one
SMILESCC[NH+]1CCN(C(=O)[C@H](C)Sc2nc(C)nc3ccccc23)CC1
InChIInChI=1S/C18H24N4OS/c1-4-21-9-11-22(12-10-21)18(23)13(2)24-17-15-7-5-6-8-16(15)19-14(3)20-17/h5-8,13H,4,9-12H2,1-3H3/p+1/t13-/m0/s1
InChIKeyFAFWECXMOLSEAK-ZDUSSCGKSA-O
MW345.49 g/mol
LogP1.17
Rot. Bonds4

About (2S)-1-(4-ethylpiperazin-4-ium-1-yl)-2-(2-methylquinazolin-4-yl)sulfanylpropan-1-one

(2S)-1-(4-ethylpiperazin-4-ium-1-yl)-2-(2-methylquinazolin-4-yl)sulfanylpropan-1-one (PubChem CID 7145311) has the molecular formula C18H25N4OS+ and a molecular weight of 345.49 g/mol. Its IUPAC name is (2S)-1-(4-ethylpiperazin-4-ium-1-yl)-2-(2-methylquinazolin-4-yl)sulfanylpropan-1-one.

Molecular Properties

Compound Name(2S)-1-(4-ethylpiperazin-4-ium-1-yl)-2-(2-methylquinazolin-4-yl)sulfanylpropan-1-one
PubChem CID7145311
Molecular FormulaC18H25N4OS+
Molecular Weight345.49 g/mol
Exact Mass345.17
IUPAC Name(2S)-1-(4-ethylpiperazin-4-ium-1-yl)-2-(2-methylquinazolin-4-yl)sulfanylpropan-1-one
SMILESCC[NH+]1CCN(C(=O)[C@H](C)Sc2nc(C)nc3ccccc23)CC1
InChIInChI=1S/C18H24N4OS/c1-4-21-9-11-22(12-10-21)18(23)13(2)24-17-15-7-5-6-8-16(15)19-14(3)20-17/h5-8,13H,4,9-12H2,1-3H3/p+1/t13-/m0/s1
InChIKeyFAFWECXMOLSEAK-ZDUSSCGKSA-O
XLogP1.17
TPSA50.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-1-(4-ethylpiperazin-4-ium-1-yl)-2-(2-methylquinazolin-4-yl)sulfanylpropan-1-one with MolForge

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Related Compounds

1-(4-methylpiperidin-1-yl)-2-(2-methylquinazolin-4-yl)sulfanylpropan-1-one
CID 78468421
1-(3,5-dimethylpiperidin-1-yl)-2-(2-methylquinazolin-4-yl)sulfanylpropan-1-one
CID 112774796
(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-2-quinazolin-4-ylsulfanylpropan-1-one
CID 9324283
(2R)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-ethylpiperazin-4-ium-1-yl)propan-1-one
CID 7625602
(2S)-1-(4-ethylpiperazin-4-ium-1-yl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylpropan-1-one
CID 7889429
N-benzyl-2-(2-methylquinazolin-4-yl)sulfanylpropanamide
CID 78452543
(2R)-2-(2-methylquinazolin-4-yl)sulfanylbutanoic acid
CID 7454509
(2S)-N-[2-[(2S)-butan-2-yl]phenyl]-2-(2-methylquinazolin-4-yl)sulfanylpropanamide
CID 7145064
(2R)-N-[2-[(2S)-butan-2-yl]phenyl]-2-(2-methylquinazolin-4-yl)sulfanylpropanamide
CID 7145059
(2S)-1-(4-ethylpiperazin-4-ium-1-yl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 7818445
2-(2-cyclopropylquinazolin-4-yl)sulfanyl-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 24579367
(2R)-2-(2-methylquinazolin-4-yl)sulfanyl-N-[(2S)-4-phenylbutan-2-yl]propanamide
CID 7283972

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-ethylpiperazin-4-ium-1-yl)-2-(2-methylquinazolin-4-yl)sulfanylpropan-1-one?
The IUPAC name of (2S)-1-(4-ethylpiperazin-4-ium-1-yl)-2-(2-methylquinazolin-4-yl)sulfanylpropan-1-one (CID 7145311) is (2S)-1-(4-ethylpiperazin-4-ium-1-yl)-2-(2-methylquinazolin-4-yl)sulfanylpropan-1-one.
What is the SMILES notation for (2S)-1-(4-ethylpiperazin-4-ium-1-yl)-2-(2-methylquinazolin-4-yl)sulfanylpropan-1-one?
The canonical SMILES for (2S)-1-(4-ethylpiperazin-4-ium-1-yl)-2-(2-methylquinazolin-4-yl)sulfanylpropan-1-one is CC[NH+]1CCN(C(=O)[C@H](C)Sc2nc(C)nc3ccccc23)CC1.
What is the InChIKey of (2S)-1-(4-ethylpiperazin-4-ium-1-yl)-2-(2-methylquinazolin-4-yl)sulfanylpropan-1-one?
The InChIKey is FAFWECXMOLSEAK-ZDUSSCGKSA-O. The full InChI is InChI=1S/C18H24N4OS/c1-4-21-9-11-22(12-10-21)18(23)13(2)24-17-15-7-5-6-8-16(15)19-14(3)20-17/h5-8,13H,4,9-12H2,1-3H3/p+1/t13-/m0/s1.
What are the key properties of (2S)-1-(4-ethylpiperazin-4-ium-1-yl)-2-(2-methylquinazolin-4-yl)sulfanylpropan-1-one?
(2S)-1-(4-ethylpiperazin-4-ium-1-yl)-2-(2-methylquinazolin-4-yl)sulfanylpropan-1-one has a molecular weight of 345.49 g/mol, XLogP of 1.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-ethylpiperazin-4-ium-1-yl)-2-(2-methylquinazolin-4-yl)sulfanylpropan-1-one is sourced from PubChem (CID 7145311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).