3-[[3-(3-morpholin-4-ium-4-ylpropyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile

C23H25N4O2S+ — CID 7868885

IUPAC3-[[3-(3-morpholin-4-ium-4-ylpropyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
SMILESN#Cc1cccc(CSc2nc3ccccc3c(=O)n2CCC[NH+]2CCOCC2)c1
InChIInChI=1S/C23H24N4O2S/c24-16-18-5-3-6-19(15-18)17-30-23-25-21-8-2-1-7-20(21)22(28)27(23)10-4-9-26-11-13-29-14-12-26/h1-3,5-8,15H,4,9-14,17H2/p+1
InChIKeyGZYQVGKMAUMNMG-UHFFFAOYSA-O
MW421.55 g/mol
LogP1.87
Rot. Bonds7

About 3-[[3-(3-morpholin-4-ium-4-ylpropyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile

3-[[3-(3-morpholin-4-ium-4-ylpropyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile (PubChem CID 7868885) has the molecular formula C23H25N4O2S+ and a molecular weight of 421.55 g/mol. Its IUPAC name is 3-[[3-(3-morpholin-4-ium-4-ylpropyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name3-[[3-(3-morpholin-4-ium-4-ylpropyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
PubChem CID7868885
Molecular FormulaC23H25N4O2S+
Molecular Weight421.55 g/mol
Exact Mass421.17
IUPAC Name3-[[3-(3-morpholin-4-ium-4-ylpropyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
SMILESN#Cc1cccc(CSc2nc3ccccc3c(=O)n2CCC[NH+]2CCOCC2)c1
InChIInChI=1S/C23H24N4O2S/c24-16-18-5-3-6-19(15-18)17-30-23-25-21-8-2-1-7-20(21)22(28)27(23)10-4-9-26-11-13-29-14-12-26/h1-3,5-8,15H,4,9-14,17H2/p+1
InChIKeyGZYQVGKMAUMNMG-UHFFFAOYSA-O
XLogP1.87
TPSA72.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[[3-(3-morpholin-4-ium-4-ylpropyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3-methoxyphenyl)methylsulfanyl]-3-(3-morpholin-4-ium-4-ylpropyl)quinazolin-4-one
CID 7868909
3-[[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylmethyl]benzonitrile
CID 42157039
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-(3-morpholin-4-ium-4-ylpropyl)quinazolin-4-one
CID 7875247
2-[(2,6-difluorophenyl)methylsulfanyl]-3-(2-morpholin-4-ium-4-ylethyl)quinazolin-4-one
CID 4524974
3-[[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
CID 51283546
N-(3-acetylphenyl)-2-[3-(3-morpholin-4-ium-4-ylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2117328
2-[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-3-(3-morpholin-4-ium-4-ylpropyl)quinazolin-4-one
CID 2487272
3-[[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
CID 51365620
2-benzylsulfanyl-3-(3-hydroxypropyl)quinazolin-4-one
CID 4825111
3-[[6-bromo-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
CID 32864447
2-[(3-bromophenyl)methylsulfanyl]-3-(3-hydroxypropyl)quinazolin-4-one
CID 18082029
3-[[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
CID 7854694

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(3-morpholin-4-ium-4-ylpropyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile?
The IUPAC name of 3-[[3-(3-morpholin-4-ium-4-ylpropyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile (CID 7868885) is 3-[[3-(3-morpholin-4-ium-4-ylpropyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile.
What is the SMILES notation for 3-[[3-(3-morpholin-4-ium-4-ylpropyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile?
The canonical SMILES for 3-[[3-(3-morpholin-4-ium-4-ylpropyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile is N#Cc1cccc(CSc2nc3ccccc3c(=O)n2CCC[NH+]2CCOCC2)c1.
What is the InChIKey of 3-[[3-(3-morpholin-4-ium-4-ylpropyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile?
The InChIKey is GZYQVGKMAUMNMG-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H24N4O2S/c24-16-18-5-3-6-19(15-18)17-30-23-25-21-8-2-1-7-20(21)22(28)27(23)10-4-9-26-11-13-29-14-12-26/h1-3,5-8,15H,4,9-14,17H2/p+1.
What are the key properties of 3-[[3-(3-morpholin-4-ium-4-ylpropyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile?
3-[[3-(3-morpholin-4-ium-4-ylpropyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile has a molecular weight of 421.55 g/mol, XLogP of 1.87, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(3-morpholin-4-ium-4-ylpropyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile is sourced from PubChem (CID 7868885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).