1,3-diethyl-5-[2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoyl]benzimidazol-2-one

C25H25N5O2S — CID 46303803

IUPAC1,3-diethyl-5-[2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoyl]benzimidazol-2-one
SMILESCCn1c(=O)n(CC)c2cc(C(=O)C(C)Sc3nnc4cc(C)c5ccccc5n34)ccc21
InChIInChI=1S/C25H25N5O2S/c1-5-28-20-12-11-17(14-21(20)29(6-2)25(28)32)23(31)16(4)33-24-27-26-22-13-15(3)18-9-7-8-10-19(18)30(22)24/h7-14,16H,5-6H2,1-4H3
InChIKeyDCQNRFUXIIZMFY-UHFFFAOYSA-N
MW459.58 g/mol
LogP4.71
Rot. Bonds6

About 1,3-diethyl-5-[2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoyl]benzimidazol-2-one

1,3-diethyl-5-[2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoyl]benzimidazol-2-one (PubChem CID 46303803) has the molecular formula C25H25N5O2S and a molecular weight of 459.58 g/mol. Its IUPAC name is 1,3-diethyl-5-[2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoyl]benzimidazol-2-one.

Molecular Properties

Compound Name1,3-diethyl-5-[2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoyl]benzimidazol-2-one
PubChem CID46303803
Molecular FormulaC25H25N5O2S
Molecular Weight459.58 g/mol
Exact Mass459.17
IUPAC Name1,3-diethyl-5-[2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoyl]benzimidazol-2-one
SMILESCCn1c(=O)n(CC)c2cc(C(=O)C(C)Sc3nnc4cc(C)c5ccccc5n34)ccc21
InChIInChI=1S/C25H25N5O2S/c1-5-28-20-12-11-17(14-21(20)29(6-2)25(28)32)23(31)16(4)33-24-27-26-22-13-15(3)18-9-7-8-10-19(18)30(22)24/h7-14,16H,5-6H2,1-4H3
InChIKeyDCQNRFUXIIZMFY-UHFFFAOYSA-N
XLogP4.71
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.58
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1,3-diethyl-5-[2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoyl]benzimidazol-2-one 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

N-ethyl-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide
CID 18199075
methyl 2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoate
CID 3168542
2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2-phenylethyl)propanamide
CID 46303826
(2R)-N-methyl-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-phenylpropanamide
CID 2613086
(2S)-N-benzyl-N-methyl-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide
CID 40579205
N-(4-methylphenyl)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide
CID 4205219
1-[2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoyl]imidazolidin-2-one
CID 18091330
1,3-diethyl-5-[2-(6-phenylpyrimidin-4-yl)sulfanylpropanoyl]benzimidazol-2-one
CID 46304851
(2R)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)propanamide
CID 2390189
N-(5-chloro-2-pyridinyl)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide
CID 4793199
2-[(7-chloro-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2,6-diethylphenyl)propanamide
CID 4195448
N-(5-chloro-2-methylphenyl)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanamide
CID 46303864

Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-5-[2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoyl]benzimidazol-2-one?
The IUPAC name of 1,3-diethyl-5-[2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoyl]benzimidazol-2-one (CID 46303803) is 1,3-diethyl-5-[2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoyl]benzimidazol-2-one.
What is the SMILES notation for 1,3-diethyl-5-[2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoyl]benzimidazol-2-one?
The canonical SMILES for 1,3-diethyl-5-[2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoyl]benzimidazol-2-one is CCn1c(=O)n(CC)c2cc(C(=O)C(C)Sc3nnc4cc(C)c5ccccc5n34)ccc21.
What is the InChIKey of 1,3-diethyl-5-[2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoyl]benzimidazol-2-one?
The InChIKey is DCQNRFUXIIZMFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O2S/c1-5-28-20-12-11-17(14-21(20)29(6-2)25(28)32)23(31)16(4)33-24-27-26-22-13-15(3)18-9-7-8-10-19(18)30(22)24/h7-14,16H,5-6H2,1-4H3.
What are the key properties of 1,3-diethyl-5-[2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoyl]benzimidazol-2-one?
1,3-diethyl-5-[2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoyl]benzimidazol-2-one has a molecular weight of 459.58 g/mol, XLogP of 4.71, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-5-[2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoyl]benzimidazol-2-one is sourced from PubChem (CID 46303803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).