4-[2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one

C24H26N6O2S — CID 24558494

IUPAC4-[2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one
SMILESCc1ccc(-n2c(SC(C)C(=O)N3CC(=O)Nc4ccccc43)nnc2N2CCCC2)cc1
InChIInChI=1S/C24H26N6O2S/c1-16-9-11-18(12-10-16)30-23(28-13-5-6-14-28)26-27-24(30)33-17(2)22(32)29-15-21(31)25-19-7-3-4-8-20(19)29/h3-4,7-12,17H,5-6,13-15H2,1-2H3,(H,25,31)
InChIKeyASYNOCSYFNYGIS-UHFFFAOYSA-N
MW462.58 g/mol
LogP3.64
Rot. Bonds5

About 4-[2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one

4-[2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one (PubChem CID 24558494) has the molecular formula C24H26N6O2S and a molecular weight of 462.58 g/mol. Its IUPAC name is 4-[2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one.

Molecular Properties

Compound Name4-[2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one
PubChem CID24558494
Molecular FormulaC24H26N6O2S
Molecular Weight462.58 g/mol
Exact Mass462.18
IUPAC Name4-[2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one
SMILESCc1ccc(-n2c(SC(C)C(=O)N3CC(=O)Nc4ccccc43)nnc2N2CCCC2)cc1
InChIInChI=1S/C24H26N6O2S/c1-16-9-11-18(12-10-16)30-23(28-13-5-6-14-28)26-27-24(30)33-17(2)22(32)29-15-21(31)25-19-7-3-4-8-20(19)29/h3-4,7-12,17H,5-6,13-15H2,1-2H3,(H,25,31)
InChIKeyASYNOCSYFNYGIS-UHFFFAOYSA-N
XLogP3.64
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one with MolForge

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Related Compounds

4-[(2S)-2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylpropanoyl]-1,3-dihydroquinoxalin-2-one
CID 8828742
(2R)-N-carbamoyl-2-[[4-(4-methylphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 40669067
4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one
CID 17448087
4-[(2S)-2-(2,6-dichlorophenyl)sulfanylpropanoyl]-1,3-dihydroquinoxalin-2-one
CID 8621573
4-[(2R)-2-(2,6-dichlorophenyl)sulfanylpropanoyl]-1,3-dihydroquinoxalin-2-one
CID 8621578
(3R)-3-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one
CID 27778936
4-[(2R)-2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one
CID 8547152
N-[(4-methylphenyl)methyl]-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 24500124
(2S)-N-(tert-butylcarbamoyl)-2-[[4-(4-methylphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 25359408
N-(2-ethoxyphenyl)-2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55425639
4-[(2R)-2-(azepan-1-yl)propanoyl]-1,3-dihydroquinoxalin-2-one
CID 26613483
4-[(2S)-2-(2-methylfuran-3-yl)sulfanylpropanoyl]-1,3-dihydroquinoxalin-2-one
CID 124615475

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one?
The IUPAC name of 4-[2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one (CID 24558494) is 4-[2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one.
What is the SMILES notation for 4-[2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one?
The canonical SMILES for 4-[2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one is Cc1ccc(-n2c(SC(C)C(=O)N3CC(=O)Nc4ccccc43)nnc2N2CCCC2)cc1.
What is the InChIKey of 4-[2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one?
The InChIKey is ASYNOCSYFNYGIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O2S/c1-16-9-11-18(12-10-16)30-23(28-13-5-6-14-28)26-27-24(30)33-17(2)22(32)29-15-21(31)25-19-7-3-4-8-20(19)29/h3-4,7-12,17H,5-6,13-15H2,1-2H3,(H,25,31).
What are the key properties of 4-[2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one?
4-[2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one has a molecular weight of 462.58 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one is sourced from PubChem (CID 24558494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).