4-benzyl-1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C24H25N5O2S — CID 3227880

IUPAC4-benzyl-1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCC1CCCCN1C(=O)CSc1nnc2n(Cc3ccccc3)c(=O)c3ccccc3n12
InChIInChI=1S/C24H25N5O2S/c1-17-9-7-8-14-27(17)21(30)16-32-24-26-25-23-28(15-18-10-3-2-4-11-18)22(31)19-12-5-6-13-20(19)29(23)24/h2-6,10-13,17H,7-9,14-16H2,1H3
InChIKeyASTDJCPRBWLOGM-UHFFFAOYSA-N
MW447.56 g/mol
LogP3.59
Rot. Bonds5

About 4-benzyl-1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

4-benzyl-1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 3227880) has the molecular formula C24H25N5O2S and a molecular weight of 447.56 g/mol. Its IUPAC name is 4-benzyl-1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name4-benzyl-1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID3227880
Molecular FormulaC24H25N5O2S
Molecular Weight447.56 g/mol
Exact Mass447.17
IUPAC Name4-benzyl-1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCC1CCCCN1C(=O)CSc1nnc2n(Cc3ccccc3)c(=O)c3ccccc3n12
InChIInChI=1S/C24H25N5O2S/c1-17-9-7-8-14-27(17)21(30)16-32-24-26-25-23-28(15-18-10-3-2-4-11-18)22(31)19-12-5-6-13-20(19)29(23)24/h2-6,10-13,17H,7-9,14-16H2,1H3
InChIKeyASTDJCPRBWLOGM-UHFFFAOYSA-N
XLogP3.59
TPSA72.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-benzyl-1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 55311099
8-benzyl-12-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 50785137
8-benzyl-12-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 93072029
2-[(4-benzyl-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl)sulfanyl]-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 1457647
2-(1-benzylbenzimidazol-2-yl)sulfanyl-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 1470368
3-[(4-chlorophenyl)methyl]-2-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one
CID 41101899
4-benzyl-1-[[4-(pyrrolidine-1-carbonyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 32973600
4-benzyl-1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 42982467
2-[(4-benzyl-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl)sulfanyl]-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethanone
CID 1457718
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 2703785
4-benzyl-1-[2-(2-methoxyphenyl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 16515928
1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 27058959

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 4-benzyl-1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 3227880) is 4-benzyl-1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 4-benzyl-1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 4-benzyl-1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is CC1CCCCN1C(=O)CSc1nnc2n(Cc3ccccc3)c(=O)c3ccccc3n12.
What is the InChIKey of 4-benzyl-1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is ASTDJCPRBWLOGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O2S/c1-17-9-7-8-14-27(17)21(30)16-32-24-26-25-23-28(15-18-10-3-2-4-11-18)22(31)19-12-5-6-13-20(19)29(23)24/h2-6,10-13,17H,7-9,14-16H2,1H3.
What are the key properties of 4-benzyl-1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
4-benzyl-1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 447.56 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 3227880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).