2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-(3-morpholin-4-ium-4-ylpropyl)quinazolin-4-one

C21H27N4O3S+ — CID 7875247

IUPAC2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-(3-morpholin-4-ium-4-ylpropyl)quinazolin-4-one
SMILESCc1noc(C)c1CSc1nc2ccccc2c(=O)n1CCC[NH+]1CCOCC1
InChIInChI=1S/C21H26N4O3S/c1-15-18(16(2)28-23-15)14-29-21-22-19-7-4-3-6-17(19)20(26)25(21)9-5-8-24-10-12-27-13-11-24/h3-4,6-7H,5,8-14H2,1-2H3/p+1
InChIKeyKZGBGMVSQGVRHJ-UHFFFAOYSA-O
MW415.54 g/mol
LogP1.60
Rot. Bonds7

About 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-(3-morpholin-4-ium-4-ylpropyl)quinazolin-4-one

2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-(3-morpholin-4-ium-4-ylpropyl)quinazolin-4-one (PubChem CID 7875247) has the molecular formula C21H27N4O3S+ and a molecular weight of 415.54 g/mol. Its IUPAC name is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-(3-morpholin-4-ium-4-ylpropyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-(3-morpholin-4-ium-4-ylpropyl)quinazolin-4-one
PubChem CID7875247
Molecular FormulaC21H27N4O3S+
Molecular Weight415.54 g/mol
Exact Mass415.18
IUPAC Name2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-(3-morpholin-4-ium-4-ylpropyl)quinazolin-4-one
SMILESCc1noc(C)c1CSc1nc2ccccc2c(=O)n1CCC[NH+]1CCOCC1
InChIInChI=1S/C21H26N4O3S/c1-15-18(16(2)28-23-15)14-29-21-22-19-7-4-3-6-17(19)20(26)25(21)9-5-8-24-10-12-27-13-11-24/h3-4,6-7H,5,8-14H2,1-2H3/p+1
InChIKeyKZGBGMVSQGVRHJ-UHFFFAOYSA-O
XLogP1.60
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-(3-morpholin-4-ium-4-ylpropyl)quinazolin-4-one with MolForge

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Related Compounds

2-[(2,6-difluorophenyl)methylsulfanyl]-3-(2-morpholin-4-ium-4-ylethyl)quinazolin-4-one
CID 4524974
2-[(3-methoxyphenyl)methylsulfanyl]-3-(3-morpholin-4-ium-4-ylpropyl)quinazolin-4-one
CID 7868909
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-[2-[di(propan-2-yl)amino]ethyl]quinazolin-4-one
CID 30104487
3-[[3-(3-morpholin-4-ium-4-ylpropyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
CID 7868885
methyl 2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-4-oxoquinazolin-3-yl]acetate
CID 7647465
3-cyclopropyl-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]quinazolin-4-one
CID 18203552
N-(3-acetylphenyl)-2-[3-(3-morpholin-4-ium-4-ylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2117328
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-[(1R)-1-phenylethyl]quinazolin-4-one
CID 7500834
2-[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-3-(3-morpholin-4-ium-4-ylpropyl)quinazolin-4-one
CID 2487272
N-butyl-2-[3-(2-morpholin-4-ium-4-ylethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 5055398
3,5-dimethyl-4-[(1-pentylbenzimidazol-2-yl)sulfanylmethyl]-1,2-oxazole
CID 112774724
4-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanylmethyl)-3,5-dimethyl-1,2-oxazole
CID 17391305

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-(3-morpholin-4-ium-4-ylpropyl)quinazolin-4-one?
The IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-(3-morpholin-4-ium-4-ylpropyl)quinazolin-4-one (CID 7875247) is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-(3-morpholin-4-ium-4-ylpropyl)quinazolin-4-one.
What is the SMILES notation for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-(3-morpholin-4-ium-4-ylpropyl)quinazolin-4-one?
The canonical SMILES for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-(3-morpholin-4-ium-4-ylpropyl)quinazolin-4-one is Cc1noc(C)c1CSc1nc2ccccc2c(=O)n1CCC[NH+]1CCOCC1.
What is the InChIKey of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-(3-morpholin-4-ium-4-ylpropyl)quinazolin-4-one?
The InChIKey is KZGBGMVSQGVRHJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H26N4O3S/c1-15-18(16(2)28-23-15)14-29-21-22-19-7-4-3-6-17(19)20(26)25(21)9-5-8-24-10-12-27-13-11-24/h3-4,6-7H,5,8-14H2,1-2H3/p+1.
What are the key properties of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-(3-morpholin-4-ium-4-ylpropyl)quinazolin-4-one?
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-(3-morpholin-4-ium-4-ylpropyl)quinazolin-4-one has a molecular weight of 415.54 g/mol, XLogP of 1.60, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-(3-morpholin-4-ium-4-ylpropyl)quinazolin-4-one is sourced from PubChem (CID 7875247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).