N-(3-acetylphenyl)-2-[3-(3-morpholin-4-ium-4-ylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

C25H29N4O4S+ — CID 2117328

IUPACN-(3-acetylphenyl)-2-[3-(3-morpholin-4-ium-4-ylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCC(=O)c1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCC[NH+]2CCOCC2)c1
InChIInChI=1S/C25H28N4O4S/c1-18(30)19-6-4-7-20(16-19)26-23(31)17-34-25-27-22-9-3-2-8-21(22)24(32)29(25)11-5-10-28-12-14-33-15-13-28/h2-4,6-9,16H,5,10-15,17H2,1H3,(H,26,31)/p+1
InChIKeyGAKUGGQAAWQMLP-UHFFFAOYSA-O
MW481.60 g/mol
LogP1.64
Rot. Bonds9

About N-(3-acetylphenyl)-2-[3-(3-morpholin-4-ium-4-ylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

N-(3-acetylphenyl)-2-[3-(3-morpholin-4-ium-4-ylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 2117328) has the molecular formula C25H29N4O4S+ and a molecular weight of 481.60 g/mol. Its IUPAC name is N-(3-acetylphenyl)-2-[3-(3-morpholin-4-ium-4-ylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(3-acetylphenyl)-2-[3-(3-morpholin-4-ium-4-ylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
PubChem CID2117328
Molecular FormulaC25H29N4O4S+
Molecular Weight481.60 g/mol
Exact Mass481.19
IUPAC NameN-(3-acetylphenyl)-2-[3-(3-morpholin-4-ium-4-ylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCC(=O)c1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCC[NH+]2CCOCC2)c1
InChIInChI=1S/C25H28N4O4S/c1-18(30)19-6-4-7-20(16-19)26-23(31)17-34-25-27-22-9-3-2-8-21(22)24(32)29(25)11-5-10-28-12-14-33-15-13-28/h2-4,6-9,16H,5,10-15,17H2,1H3,(H,26,31)/p+1
InChIKeyGAKUGGQAAWQMLP-UHFFFAOYSA-O
XLogP1.64
TPSA94.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-acetylphenyl)-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide
CID 16510533
N-(3-chloro-4-methylphenyl)-2-[4-oxo-3-(3-piperidin-1-ium-1-ylpropyl)quinazolin-2-yl]sulfanylacetamide
CID 4132204
N-butyl-2-[3-(2-morpholin-4-ium-4-ylethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 5055398
N-(4-methylphenyl)-2-[3-[3-(4-methylpiperidin-1-ium-1-yl)propyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 5074377
N-(3-bromophenyl)-2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 3494579
2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-methylphenyl)acetamide
CID 7855403
2-[(3-methoxyphenyl)methylsulfanyl]-3-(3-morpholin-4-ium-4-ylpropyl)quinazolin-4-one
CID 7868909
N-(3-acetylphenyl)-2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 7988583
2-[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-3-(3-morpholin-4-ium-4-ylpropyl)quinazolin-4-one
CID 2487272
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(4-morpholin-4-ylphenyl)acetamide
CID 29154591
N-(3-fluorophenyl)-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2575276
dimethyl-[3-[2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propyl]azanium
CID 7582822

Frequently Asked Questions

What is the IUPAC name of N-(3-acetylphenyl)-2-[3-(3-morpholin-4-ium-4-ylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-(3-acetylphenyl)-2-[3-(3-morpholin-4-ium-4-ylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 2117328) is N-(3-acetylphenyl)-2-[3-(3-morpholin-4-ium-4-ylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(3-acetylphenyl)-2-[3-(3-morpholin-4-ium-4-ylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(3-acetylphenyl)-2-[3-(3-morpholin-4-ium-4-ylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is CC(=O)c1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCC[NH+]2CCOCC2)c1.
What is the InChIKey of N-(3-acetylphenyl)-2-[3-(3-morpholin-4-ium-4-ylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The InChIKey is GAKUGGQAAWQMLP-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H28N4O4S/c1-18(30)19-6-4-7-20(16-19)26-23(31)17-34-25-27-22-9-3-2-8-21(22)24(32)29(25)11-5-10-28-12-14-33-15-13-28/h2-4,6-9,16H,5,10-15,17H2,1H3,(H,26,31)/p+1.
What are the key properties of N-(3-acetylphenyl)-2-[3-(3-morpholin-4-ium-4-ylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
N-(3-acetylphenyl)-2-[3-(3-morpholin-4-ium-4-ylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 481.60 g/mol, XLogP of 1.64, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetylphenyl)-2-[3-(3-morpholin-4-ium-4-ylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 2117328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).