4-[(2R)-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one

C21H25N5O4S2 — CID 27965568

IUPAC4-[(2R)-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one
SMILESC[C@@H](Sc1ccc(S(=O)(=O)N2CCN(C)CC2)cn1)C(=O)N1CC(=O)Nc2ccccc21
InChIInChI=1S/C21H25N5O4S2/c1-15(21(28)26-14-19(27)23-17-5-3-4-6-18(17)26)31-20-8-7-16(13-22-20)32(29,30)25-11-9-24(2)10-12-25/h3-8,13,15H,9-12,14H2,1-2H3,(H,23,27)/t15-/m1/s1
InChIKeyCAFPWPJROHHQFK-OAHLLOKOSA-N
MW475.60 g/mol
LogP1.48
Rot. Bonds5

About 4-[(2R)-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one

4-[(2R)-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one (PubChem CID 27965568) has the molecular formula C21H25N5O4S2 and a molecular weight of 475.60 g/mol. Its IUPAC name is 4-[(2R)-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one.

Molecular Properties

Compound Name4-[(2R)-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one
PubChem CID27965568
Molecular FormulaC21H25N5O4S2
Molecular Weight475.60 g/mol
Exact Mass475.13
IUPAC Name4-[(2R)-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one
SMILESC[C@@H](Sc1ccc(S(=O)(=O)N2CCN(C)CC2)cn1)C(=O)N1CC(=O)Nc2ccccc21
InChIInChI=1S/C21H25N5O4S2/c1-15(21(28)26-14-19(27)23-17-5-3-4-6-18(17)26)31-20-8-7-16(13-22-20)32(29,30)25-11-9-24(2)10-12-25/h3-8,13,15H,9-12,14H2,1-2H3,(H,23,27)/t15-/m1/s1
InChIKeyCAFPWPJROHHQFK-OAHLLOKOSA-N
XLogP1.48
TPSA102.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.60
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[(2R)-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one with MolForge

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Launch Full Analysis

Related Compounds

1-(azepan-1-yl)-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]propan-1-one
CID 22109709
N-carbamoyl-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]propanamide
CID 43031074
(2S)-N-cyclopentyl-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]propanamide
CID 7778984
1-(1H-indol-3-yl)-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]propan-1-one
CID 16562463
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
(2S)-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone
CID 41088397
(2S)-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide
CID 25393963
(2S)-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]-N-[(1S)-1-phenylbutyl]propanamide
CID 25408598
6-[1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanyl-N,N-dimethylpyridine-3-sulfonamide
CID 43015435
4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one
CID 17448087
4-[(2S)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)propanoyl]-1,3-dihydroquinoxalin-2-one
CID 40917838

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one?
The IUPAC name of 4-[(2R)-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one (CID 27965568) is 4-[(2R)-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one.
What is the SMILES notation for 4-[(2R)-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one?
The canonical SMILES for 4-[(2R)-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one is C[C@@H](Sc1ccc(S(=O)(=O)N2CCN(C)CC2)cn1)C(=O)N1CC(=O)Nc2ccccc21.
What is the InChIKey of 4-[(2R)-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one?
The InChIKey is CAFPWPJROHHQFK-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H25N5O4S2/c1-15(21(28)26-14-19(27)23-17-5-3-4-6-18(17)26)31-20-8-7-16(13-22-20)32(29,30)25-11-9-24(2)10-12-25/h3-8,13,15H,9-12,14H2,1-2H3,(H,23,27)/t15-/m1/s1.
What are the key properties of 4-[(2R)-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one?
4-[(2R)-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one has a molecular weight of 475.60 g/mol, XLogP of 1.48, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one is sourced from PubChem (CID 27965568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).