N-[(2R)-1-(2-fluoroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-oxo-2,4-dihydroquinoxaline-1-carboxamide

C20H21FN4O3S — CID 51646539

IUPACN-[(2R)-1-(2-fluoroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-oxo-2,4-dihydroquinoxaline-1-carboxamide
SMILESCSCC[C@@H](NC(=O)N1CC(=O)Nc2ccccc21)C(=O)Nc1ccccc1F
InChIInChI=1S/C20H21FN4O3S/c1-29-11-10-16(19(27)23-14-7-3-2-6-13(14)21)24-20(28)25-12-18(26)22-15-8-4-5-9-17(15)25/h2-9,16H,10-12H2,1H3,(H,22,26)(H,23,27)(H,24,28)/t16-/m1/s1
InChIKeyIHSCYZNIMZQSNJ-MRXNPFEDSA-N
MW416.48 g/mol
LogP3.05
Rot. Bonds6

About N-[(2R)-1-(2-fluoroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-oxo-2,4-dihydroquinoxaline-1-carboxamide

N-[(2R)-1-(2-fluoroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-oxo-2,4-dihydroquinoxaline-1-carboxamide (PubChem CID 51646539) has the molecular formula C20H21FN4O3S and a molecular weight of 416.48 g/mol. Its IUPAC name is N-[(2R)-1-(2-fluoroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-oxo-2,4-dihydroquinoxaline-1-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-(2-fluoroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-oxo-2,4-dihydroquinoxaline-1-carboxamide
PubChem CID51646539
Molecular FormulaC20H21FN4O3S
Molecular Weight416.48 g/mol
Exact Mass416.13
IUPAC NameN-[(2R)-1-(2-fluoroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-oxo-2,4-dihydroquinoxaline-1-carboxamide
SMILESCSCC[C@@H](NC(=O)N1CC(=O)Nc2ccccc21)C(=O)Nc1ccccc1F
InChIInChI=1S/C20H21FN4O3S/c1-29-11-10-16(19(27)23-14-7-3-2-6-13(14)21)24-20(28)25-12-18(26)22-15-8-4-5-9-17(15)25/h2-9,16H,10-12H2,1H3,(H,22,26)(H,23,27)(H,24,28)/t16-/m1/s1
InChIKeyIHSCYZNIMZQSNJ-MRXNPFEDSA-N
XLogP3.05
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-[(2R)-1-(2-fluoroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-oxo-2,4-dihydroquinoxaline-1-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

N-[(2R)-4-methylsulfanyl-1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]-3-oxo-2,4-dihydroquinoxaline-1-carboxamide
CID 51523464
(2S)-4-methylsulfanyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]butanoate
CID 7659896
2-[[3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]butanoyl]amino]-4-methylsulfanylbutanoic acid
CID 78446044
(2S)-4-hydroxy-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]butanoic acid
CID 107825982
2-[[(2S)-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]-3-phenylpropanoyl]amino]acetic acid
CID 7097050
(2S,3S)-3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]pentanoic acid
CID 7647438
N-(3-fluorophenyl)-3-oxo-2,4-dihydroquinoxaline-1-carboxamide;propane
CID 170568802
(2S,3S)-3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]pentanoate
CID 7647437
methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]-[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl]azanium
CID 8814701
[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 2-(2-fluorophenyl)acetate
CID 8958193
(2S)-2-[[(2S)-3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]butanoyl]amino]propanoate
CID 7097375
(2R)-2-[[(2S)-3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]butanoyl]amino]propanoate
CID 7097345

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-(2-fluoroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-oxo-2,4-dihydroquinoxaline-1-carboxamide?
The IUPAC name of N-[(2R)-1-(2-fluoroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-oxo-2,4-dihydroquinoxaline-1-carboxamide (CID 51646539) is N-[(2R)-1-(2-fluoroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-oxo-2,4-dihydroquinoxaline-1-carboxamide.
What is the SMILES notation for N-[(2R)-1-(2-fluoroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-oxo-2,4-dihydroquinoxaline-1-carboxamide?
The canonical SMILES for N-[(2R)-1-(2-fluoroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-oxo-2,4-dihydroquinoxaline-1-carboxamide is CSCC[C@@H](NC(=O)N1CC(=O)Nc2ccccc21)C(=O)Nc1ccccc1F.
What is the InChIKey of N-[(2R)-1-(2-fluoroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-oxo-2,4-dihydroquinoxaline-1-carboxamide?
The InChIKey is IHSCYZNIMZQSNJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H21FN4O3S/c1-29-11-10-16(19(27)23-14-7-3-2-6-13(14)21)24-20(28)25-12-18(26)22-15-8-4-5-9-17(15)25/h2-9,16H,10-12H2,1H3,(H,22,26)(H,23,27)(H,24,28)/t16-/m1/s1.
What are the key properties of N-[(2R)-1-(2-fluoroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-oxo-2,4-dihydroquinoxaline-1-carboxamide?
N-[(2R)-1-(2-fluoroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-oxo-2,4-dihydroquinoxaline-1-carboxamide has a molecular weight of 416.48 g/mol, XLogP of 3.05, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-(2-fluoroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-oxo-2,4-dihydroquinoxaline-1-carboxamide is sourced from PubChem (CID 51646539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).