N-(4-ethoxyphenyl)-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide

C24H27N5O3S — CID 16517549

IUPACN-(4-ethoxyphenyl)-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
SMILESCCOc1ccc(NC(=O)CSc2nnc3n(CCC(C)C)c(=O)c4ccccc4n23)cc1
InChIInChI=1S/C24H27N5O3S/c1-4-32-18-11-9-17(10-12-18)25-21(30)15-33-24-27-26-23-28(14-13-16(2)3)22(31)19-7-5-6-8-20(19)29(23)24/h5-12,16H,4,13-15H2,1-3H3,(H,25,30)
InChIKeyZZOVAEPVKPEPBS-UHFFFAOYSA-N
MW465.58 g/mol
LogP4.22
Rot. Bonds9

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

N-(4-ethoxyphenyl)-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide (PubChem CID 16517549) has the molecular formula C24H27N5O3S and a molecular weight of 465.58 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
PubChem CID16517549
Molecular FormulaC24H27N5O3S
Molecular Weight465.58 g/mol
Exact Mass465.18
IUPAC NameN-(4-ethoxyphenyl)-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
SMILESCCOc1ccc(NC(=O)CSc2nnc3n(CCC(C)C)c(=O)c4ccccc4n23)cc1
InChIInChI=1S/C24H27N5O3S/c1-4-32-18-11-9-17(10-12-18)25-21(30)15-33-24-27-26-23-28(14-13-16(2)3)22(31)19-7-5-6-8-20(19)29(23)24/h5-12,16H,4,13-15H2,1-3H3,(H,25,30)
InChIKeyZZOVAEPVKPEPBS-UHFFFAOYSA-N
XLogP4.22
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 16517507
N-(4-ethoxyphenyl)-2-[[8-(3-methylbutyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]acetamide
CID 50785685
N-(2,6-dichlorophenyl)-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 16517547
2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(methylcarbamoyl)acetamide
CID 7262867
2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 16516989
N-(4-fluorophenyl)-2-[[4-(2-methylpropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 46295730
N-cyclooctyl-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 41338785
N-(4-chlorophenyl)-2-[(5-oxo-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 41432709
N-(2,5-dichlorophenyl)-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 16517511
2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]methylsulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 2088627
N-(cyclohexylmethyl)-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 16517530
N-(4-methoxyphenyl)-2-[[8-(3-methylbutyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]acetamide
CID 50785757

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-ethoxyphenyl)-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide (CID 16517549) is N-(4-ethoxyphenyl)-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-ethoxyphenyl)-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide is CCOc1ccc(NC(=O)CSc2nnc3n(CCC(C)C)c(=O)c4ccccc4n23)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide?
The InChIKey is ZZOVAEPVKPEPBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O3S/c1-4-32-18-11-9-17(10-12-18)25-21(30)15-33-24-27-26-23-28(14-13-16(2)3)22(31)19-7-5-6-8-20(19)29(23)24/h5-12,16H,4,13-15H2,1-3H3,(H,25,30).
What are the key properties of N-(4-ethoxyphenyl)-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide?
N-(4-ethoxyphenyl)-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide has a molecular weight of 465.58 g/mol, XLogP of 4.22, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide is sourced from PubChem (CID 16517549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).