N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide

C21H17F2N5O4S — CID 16511803

IUPACN-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
SMILESCCCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3ccc4c(c3)OC(F)(F)O4)nnc12
InChIInChI=1S/C21H17F2N5O4S/c1-2-9-27-18(30)13-5-3-4-6-14(13)28-19(27)25-26-20(28)33-11-17(29)24-12-7-8-15-16(10-12)32-21(22,23)31-15/h3-8,10H,2,9,11H2,1H3,(H,24,29)
InChIKeySFKUCGLDXTZQGS-UHFFFAOYSA-N
MW473.46 g/mol
LogP3.51
Rot. Bonds6

About N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide

N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide (PubChem CID 16511803) has the molecular formula C21H17F2N5O4S and a molecular weight of 473.46 g/mol. Its IUPAC name is N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
PubChem CID16511803
Molecular FormulaC21H17F2N5O4S
Molecular Weight473.46 g/mol
Exact Mass473.10
IUPAC NameN-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
SMILESCCCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3ccc4c(c3)OC(F)(F)O4)nnc12
InChIInChI=1S/C21H17F2N5O4S/c1-2-9-27-18(30)13-5-3-4-6-14(13)28-19(27)25-26-20(28)33-11-17(29)24-12-7-8-15-16(10-12)32-21(22,23)31-15/h3-8,10H,2,9,11H2,1H3,(H,24,29)
InChIKeySFKUCGLDXTZQGS-UHFFFAOYSA-N
XLogP3.51
TPSA99.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.46
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 16535624
2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(3-fluorophenyl)acetamide
CID 41335382
N-(3,4-dimethylphenyl)-2-[(5-oxo-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 41432658
N-(2,6-difluorophenyl)-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 2493442
N-[(3,4-dimethylphenyl)carbamoyl]-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 27266200
N-(2,4-difluorophenyl)-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 2493425
N-(5-fluoro-2-methylphenyl)-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 2492984
N-(4-chlorophenyl)-2-[(5-oxo-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 41432709
2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 16511861
N-(3-ethylphenyl)-2-[(5-oxo-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 42375449
2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 16516989
1-(2-oxopropylsulfanyl)-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 2493344

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide?
The IUPAC name of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide (CID 16511803) is N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide is CCCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3ccc4c(c3)OC(F)(F)O4)nnc12.
What is the InChIKey of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide?
The InChIKey is SFKUCGLDXTZQGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N5O4S/c1-2-9-27-18(30)13-5-3-4-6-14(13)28-19(27)25-26-20(28)33-11-17(29)24-12-7-8-15-16(10-12)32-21(22,23)31-15/h3-8,10H,2,9,11H2,1H3,(H,24,29).
What are the key properties of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide?
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide has a molecular weight of 473.46 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide is sourced from PubChem (CID 16511803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).