3-fluoro-4-methyl-N-[2-[[2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]amino]ethyl]benzamide

C24H23FN6O3S — CID 24668525

IUPAC3-fluoro-4-methyl-N-[2-[[2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]amino]ethyl]benzamide
SMILESC=CCn1c(=O)c2ccccc2n2c(SCC(=O)NCCNC(=O)c3ccc(C)c(F)c3)nnc12
InChIInChI=1S/C24H23FN6O3S/c1-3-12-30-22(34)17-6-4-5-7-19(17)31-23(30)28-29-24(31)35-14-20(32)26-10-11-27-21(33)16-9-8-15(2)18(25)13-16/h3-9,13H,1,10-12,14H2,2H3,(H,26,32)(H,27,33)
InChIKeyGJIASSMWDKGSGZ-UHFFFAOYSA-N
MW494.55 g/mol
LogP2.32
Rot. Bonds9

About 3-fluoro-4-methyl-N-[2-[[2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]amino]ethyl]benzamide

3-fluoro-4-methyl-N-[2-[[2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]amino]ethyl]benzamide (PubChem CID 24668525) has the molecular formula C24H23FN6O3S and a molecular weight of 494.55 g/mol. Its IUPAC name is 3-fluoro-4-methyl-N-[2-[[2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]amino]ethyl]benzamide.

Molecular Properties

Compound Name3-fluoro-4-methyl-N-[2-[[2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]amino]ethyl]benzamide
PubChem CID24668525
Molecular FormulaC24H23FN6O3S
Molecular Weight494.55 g/mol
Exact Mass494.15
IUPAC Name3-fluoro-4-methyl-N-[2-[[2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]amino]ethyl]benzamide
SMILESC=CCn1c(=O)c2ccccc2n2c(SCC(=O)NCCNC(=O)c3ccc(C)c(F)c3)nnc12
InChIInChI=1S/C24H23FN6O3S/c1-3-12-30-22(34)17-6-4-5-7-19(17)31-23(30)28-29-24(31)35-14-20(32)26-10-11-27-21(33)16-9-8-15(2)18(25)13-16/h3-9,13H,1,10-12,14H2,2H3,(H,26,32)(H,27,33)
InChIKeyGJIASSMWDKGSGZ-UHFFFAOYSA-N
XLogP2.32
TPSA110.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.55
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-hexyl-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 40681273
N-[2-[di(propan-2-yl)amino]ethyl]-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 34818845
N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 24567254
methyl 2-[[2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]amino]acetate
CID 2412870
N-(3,5-dimethylphenyl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 2705431
N-(3-chloro-4-fluorophenyl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 2408357
N-[1-(2,4-difluorophenyl)ethyl]-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 112775929
3-(dimethylamino)-N'-[2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]benzohydrazide
CID 55376687
N-[(2R)-butan-2-yl]-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 2705409
2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-[(2R)-pentan-2-yl]acetamide
CID 2700818
N-(2-bromophenyl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 2705443
N-(4-tert-butylphenyl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 2428311

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-methyl-N-[2-[[2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]amino]ethyl]benzamide?
The IUPAC name of 3-fluoro-4-methyl-N-[2-[[2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]amino]ethyl]benzamide (CID 24668525) is 3-fluoro-4-methyl-N-[2-[[2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]amino]ethyl]benzamide.
What is the SMILES notation for 3-fluoro-4-methyl-N-[2-[[2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]amino]ethyl]benzamide?
The canonical SMILES for 3-fluoro-4-methyl-N-[2-[[2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]amino]ethyl]benzamide is C=CCn1c(=O)c2ccccc2n2c(SCC(=O)NCCNC(=O)c3ccc(C)c(F)c3)nnc12.
What is the InChIKey of 3-fluoro-4-methyl-N-[2-[[2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]amino]ethyl]benzamide?
The InChIKey is GJIASSMWDKGSGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN6O3S/c1-3-12-30-22(34)17-6-4-5-7-19(17)31-23(30)28-29-24(31)35-14-20(32)26-10-11-27-21(33)16-9-8-15(2)18(25)13-16/h3-9,13H,1,10-12,14H2,2H3,(H,26,32)(H,27,33).
What are the key properties of 3-fluoro-4-methyl-N-[2-[[2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]amino]ethyl]benzamide?
3-fluoro-4-methyl-N-[2-[[2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]amino]ethyl]benzamide has a molecular weight of 494.55 g/mol, XLogP of 2.32, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-methyl-N-[2-[[2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]amino]ethyl]benzamide is sourced from PubChem (CID 24668525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).