3-(1-benzylsulfanyl-5-oxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)-N-(2-methylpropyl)propanamide

C23H33N5O2S — CID 75270414

IUPAC3-(1-benzylsulfanyl-5-oxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)-N-(2-methylpropyl)propanamide
SMILESCC(C)CNC(=O)CCN1C(=O)C2CCCCC2N2C(SCc3ccccc3)=NNC12
InChIInChI=1S/C23H33N5O2S/c1-16(2)14-24-20(29)12-13-27-21(30)18-10-6-7-11-19(18)28-22(27)25-26-23(28)31-15-17-8-4-3-5-9-17/h3-5,8-9,16,18-19,22,25H,6-7,10-15H2,1-2H3,(H,24,29)
InChIKeyYLIZXWRVNLPTHJ-UHFFFAOYSA-N
MW443.62 g/mol
LogP2.94
Rot. Bonds7

About 3-(1-benzylsulfanyl-5-oxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)-N-(2-methylpropyl)propanamide

3-(1-benzylsulfanyl-5-oxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)-N-(2-methylpropyl)propanamide (PubChem CID 75270414) has the molecular formula C23H33N5O2S and a molecular weight of 443.62 g/mol. Its IUPAC name is 3-(1-benzylsulfanyl-5-oxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)-N-(2-methylpropyl)propanamide.

Molecular Properties

Compound Name3-(1-benzylsulfanyl-5-oxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)-N-(2-methylpropyl)propanamide
PubChem CID75270414
Molecular FormulaC23H33N5O2S
Molecular Weight443.62 g/mol
Exact Mass443.24
IUPAC Name3-(1-benzylsulfanyl-5-oxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)-N-(2-methylpropyl)propanamide
SMILESCC(C)CNC(=O)CCN1C(=O)C2CCCCC2N2C(SCc3ccccc3)=NNC12
InChIInChI=1S/C23H33N5O2S/c1-16(2)14-24-20(29)12-13-27-21(30)18-10-6-7-11-19(18)28-22(27)25-26-23(28)31-15-17-8-4-3-5-9-17/h3-5,8-9,16,18-19,22,25H,6-7,10-15H2,1-2H3,(H,24,29)
InChIKeyYLIZXWRVNLPTHJ-UHFFFAOYSA-N
XLogP2.94
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.62
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-(1-benzylsulfanyl-5-oxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)-N-(2-methylpropyl)propanamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzylsulfanyl-5-oxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)-N-(2-methylpropyl)propanamide?
The IUPAC name of 3-(1-benzylsulfanyl-5-oxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)-N-(2-methylpropyl)propanamide (CID 75270414) is 3-(1-benzylsulfanyl-5-oxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)-N-(2-methylpropyl)propanamide.
What is the SMILES notation for 3-(1-benzylsulfanyl-5-oxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)-N-(2-methylpropyl)propanamide?
The canonical SMILES for 3-(1-benzylsulfanyl-5-oxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)-N-(2-methylpropyl)propanamide is CC(C)CNC(=O)CCN1C(=O)C2CCCCC2N2C(SCc3ccccc3)=NNC12.
What is the InChIKey of 3-(1-benzylsulfanyl-5-oxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)-N-(2-methylpropyl)propanamide?
The InChIKey is YLIZXWRVNLPTHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O2S/c1-16(2)14-24-20(29)12-13-27-21(30)18-10-6-7-11-19(18)28-22(27)25-26-23(28)31-15-17-8-4-3-5-9-17/h3-5,8-9,16,18-19,22,25H,6-7,10-15H2,1-2H3,(H,24,29).
What are the key properties of 3-(1-benzylsulfanyl-5-oxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)-N-(2-methylpropyl)propanamide?
3-(1-benzylsulfanyl-5-oxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)-N-(2-methylpropyl)propanamide has a molecular weight of 443.62 g/mol, XLogP of 2.94, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzylsulfanyl-5-oxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 75270414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).