2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(2-thiophen-2-ylethyl)propanamide

C23H27N5O2S2 — CID 55384531

IUPAC2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(2-thiophen-2-ylethyl)propanamide
SMILESCC(C)CCn1c(=O)c2ccccc2n2c(SC(C)C(=O)NCCc3cccs3)nnc12
InChIInChI=1S/C23H27N5O2S2/c1-15(2)11-13-27-21(30)18-8-4-5-9-19(18)28-22(27)25-26-23(28)32-16(3)20(29)24-12-10-17-7-6-14-31-17/h4-9,14-16H,10-13H2,1-3H3,(H,24,29)
InChIKeyGCJJGRWJIPPCLB-UHFFFAOYSA-N
MW469.64 g/mol
LogP3.99
Rot. Bonds9

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

2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(2-thiophen-2-ylethyl)propanamide (PubChem CID 55384531) has the molecular formula C23H27N5O2S2 and a molecular weight of 469.64 g/mol. Its IUPAC name is 2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(2-thiophen-2-ylethyl)propanamide.

Molecular Properties

Compound Name2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(2-thiophen-2-ylethyl)propanamide
PubChem CID55384531
Molecular FormulaC23H27N5O2S2
Molecular Weight469.64 g/mol
Exact Mass469.16
IUPAC Name2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(2-thiophen-2-ylethyl)propanamide
SMILESCC(C)CCn1c(=O)c2ccccc2n2c(SC(C)C(=O)NCCc3cccs3)nnc12
InChIInChI=1S/C23H27N5O2S2/c1-15(2)11-13-27-21(30)18-8-4-5-9-19(18)28-22(27)25-26-23(28)32-16(3)20(29)24-12-10-17-7-6-14-31-17/h4-9,14-16H,10-13H2,1-3H3,(H,24,29)
InChIKeyGCJJGRWJIPPCLB-UHFFFAOYSA-N
XLogP3.99
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.64
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(2-thiophen-2-ylethyl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-naphthalen-1-ylpropanamide
CID 16517467
(2R)-N-cyclopentyl-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]propanamide
CID 7257559
N-(2-methylpropyl)-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide
CID 46623485
4-(3-methylbutyl)-1-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 7262869
N-(3-chloro-4-cyanophenyl)-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]propanamide
CID 55421564
4-(3-methylbutyl)-1-[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 7713402
1-[1-(4-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 16560475
N-(2-methylpropyl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide
CID 46617787
N-(furan-2-ylmethyl)-2-[(5-oxo-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide
CID 42981570
N-(benzylcarbamoyl)-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide
CID 46623044
2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(methylcarbamoyl)acetamide
CID 7262867
1-(3-methylbut-2-enylsulfanyl)-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 7713424

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(2-thiophen-2-ylethyl)propanamide?
The IUPAC name of 2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(2-thiophen-2-ylethyl)propanamide (CID 55384531) is 2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(2-thiophen-2-ylethyl)propanamide.
What is the SMILES notation for 2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(2-thiophen-2-ylethyl)propanamide?
The canonical SMILES for 2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(2-thiophen-2-ylethyl)propanamide is CC(C)CCn1c(=O)c2ccccc2n2c(SC(C)C(=O)NCCc3cccs3)nnc12.
What is the InChIKey of 2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(2-thiophen-2-ylethyl)propanamide?
The InChIKey is GCJJGRWJIPPCLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2S2/c1-15(2)11-13-27-21(30)18-8-4-5-9-19(18)28-22(27)25-26-23(28)32-16(3)20(29)24-12-10-17-7-6-14-31-17/h4-9,14-16H,10-13H2,1-3H3,(H,24,29).
What are the key properties of 2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(2-thiophen-2-ylethyl)propanamide?
2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(2-thiophen-2-ylethyl)propanamide has a molecular weight of 469.64 g/mol, XLogP of 3.99, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(2-thiophen-2-ylethyl)propanamide is sourced from PubChem (CID 55384531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).