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

C25H26N6O2S — CID 16517505

IUPACN-(2-cyanoethyl)-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-phenylacetamide
SMILESCC(C)CCn1c(=O)c2ccccc2n2c(SCC(=O)N(CCC#N)c3ccccc3)nnc12
InChIInChI=1S/C25H26N6O2S/c1-18(2)13-16-30-23(33)20-11-6-7-12-21(20)31-24(30)27-28-25(31)34-17-22(32)29(15-8-14-26)19-9-4-3-5-10-19/h3-7,9-12,18H,8,13,15-17H2,1-2H3
InChIKeySJIMHQKGTQZKLE-UHFFFAOYSA-N
MW474.59 g/mol
LogP4.13
Rot. Bonds9

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

N-(2-cyanoethyl)-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-phenylacetamide (PubChem CID 16517505) has the molecular formula C25H26N6O2S and a molecular weight of 474.59 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-phenylacetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-phenylacetamide
PubChem CID16517505
Molecular FormulaC25H26N6O2S
Molecular Weight474.59 g/mol
Exact Mass474.18
IUPAC NameN-(2-cyanoethyl)-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-phenylacetamide
SMILESCC(C)CCn1c(=O)c2ccccc2n2c(SCC(=O)N(CCC#N)c3ccccc3)nnc12
InChIInChI=1S/C25H26N6O2S/c1-18(2)13-16-30-23(33)20-11-6-7-12-21(20)31-24(30)27-28-25(31)34-17-22(32)29(15-8-14-26)19-9-4-3-5-10-19/h3-7,9-12,18H,8,13,15-17H2,1-2H3
InChIKeySJIMHQKGTQZKLE-UHFFFAOYSA-N
XLogP4.13
TPSA96.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.59
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 16508345
N-(2-cyanoethyl)-N-methyl-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 40629971
2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(2-cyanoethyl)-N-methylacetamide
CID 7685013
N-benzyl-N-tert-butyl-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 16517431
N-methyl-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 41162957
2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(2-cyanoethyl)-N-(4-methylphenyl)propanamide
CID 134037752
1-(3-methylbut-2-enylsulfanyl)-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 7713424
N-(2-cyanoethyl)-2-[3-[2-[di(propan-2-yl)amino]ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-phenylacetamide
CID 16541317
N-(furan-2-ylmethyl)-N-methyl-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 31226300
2-[(5-oxo-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-phenyl-N-propan-2-ylacetamide
CID 41432650
2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 16517507
2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(methylcarbamoyl)acetamide
CID 7262867

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-phenylacetamide?
The IUPAC name of N-(2-cyanoethyl)-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-phenylacetamide (CID 16517505) is N-(2-cyanoethyl)-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-phenylacetamide.
What is the SMILES notation for N-(2-cyanoethyl)-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-phenylacetamide?
The canonical SMILES for N-(2-cyanoethyl)-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-phenylacetamide is CC(C)CCn1c(=O)c2ccccc2n2c(SCC(=O)N(CCC#N)c3ccccc3)nnc12.
What is the InChIKey of N-(2-cyanoethyl)-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-phenylacetamide?
The InChIKey is SJIMHQKGTQZKLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O2S/c1-18(2)13-16-30-23(33)20-11-6-7-12-21(20)31-24(30)27-28-25(31)34-17-22(32)29(15-8-14-26)19-9-4-3-5-10-19/h3-7,9-12,18H,8,13,15-17H2,1-2H3.
What are the key properties of N-(2-cyanoethyl)-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-phenylacetamide?
N-(2-cyanoethyl)-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-phenylacetamide has a molecular weight of 474.59 g/mol, XLogP of 4.13, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-phenylacetamide is sourced from PubChem (CID 16517505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).