4,5-dihydro-1,2-oxazol-5-yl-[(2S)-4-(furan-2-carbonyl)-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]methanone

C25H23N3O6S — CID 163745014

IUPAC4,5-dihydro-1,2-oxazol-5-yl-[(2S)-4-(furan-2-carbonyl)-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]methanone
SMILESC[C@H]1CN(C(=O)c2ccco2)c2cc(-c3ccc(S(C)(=O)=O)cc3)ccc2N1C(=O)C1CC=NO1
InChIInChI=1S/C25H23N3O6S/c1-16-15-27(24(29)22-4-3-13-33-22)21-14-18(17-5-8-19(9-6-17)35(2,31)32)7-10-20(21)28(16)25(30)23-11-12-26-34-23/h3-10,12-14,16,23H,11,15H2,1-2H3/t16-,23?/m0/s1
InChIKeyLLBQOAGZNGTCRV-GZWBLTSWSA-N
MW493.54 g/mol
LogP3.51
Rot. Bonds4

About 4,5-dihydro-1,2-oxazol-5-yl-[(2S)-4-(furan-2-carbonyl)-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]methanone

4,5-dihydro-1,2-oxazol-5-yl-[(2S)-4-(furan-2-carbonyl)-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]methanone (PubChem CID 163745014) has the molecular formula C25H23N3O6S and a molecular weight of 493.54 g/mol. Its IUPAC name is 4,5-dihydro-1,2-oxazol-5-yl-[(2S)-4-(furan-2-carbonyl)-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]methanone.

Molecular Properties

Compound Name4,5-dihydro-1,2-oxazol-5-yl-[(2S)-4-(furan-2-carbonyl)-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]methanone
PubChem CID163745014
Molecular FormulaC25H23N3O6S
Molecular Weight493.54 g/mol
Exact Mass493.13
IUPAC Name4,5-dihydro-1,2-oxazol-5-yl-[(2S)-4-(furan-2-carbonyl)-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]methanone
SMILESC[C@H]1CN(C(=O)c2ccco2)c2cc(-c3ccc(S(C)(=O)=O)cc3)ccc2N1C(=O)C1CC=NO1
InChIInChI=1S/C25H23N3O6S/c1-16-15-27(24(29)22-4-3-13-33-22)21-14-18(17-5-8-19(9-6-17)35(2,31)32)7-10-20(21)28(16)25(30)23-11-12-26-34-23/h3-10,12-14,16,23H,11,15H2,1-2H3/t16-,23?/m0/s1
InChIKeyLLBQOAGZNGTCRV-GZWBLTSWSA-N
XLogP3.51
TPSA109.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.54
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(2S)-1-acetyl-4-(furan-2-carbonyl)-2-methyl-2,3-dihydroquinoxalin-6-yl]-N-methylbenzenesulfonamide
CID 118080365
1-[2-ethyl-4-(furan-2-carbonyl)-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118079139
1-[(2S)-4-(furan-2-carbonyl)-2-methyl-6-phenyl-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118079690
1-[(2S)-6-(4-fluorophenyl)-4-(furan-2-carbonyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118080057
furan-2-yl-[(3S)-3-methyl-7-(4-morpholin-4-ylsulfonylphenyl)-4-prop-1-en-2-yl-2,3-dihydroquinoxalin-1-yl]methanone
CID 118080656
1-[(2S)-4-(furan-2-carbonyl)-2-methyl-6-(1,3-oxazol-2-yl)-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118078994
1-[2-methyl-4-(5-methylsulfonylfuran-2-carbonyl)-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone
CID 123605641
1-[(2S)-4-(furan-2-carbonyl)-2-methyl-6-[4-(1,3,4-oxadiazol-2-yl)phenyl]-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118079116
1-[(2S)-4-(furan-2-carbonyl)-2-methyl-6-[2-(trifluoromethyl)-4-pyridinyl]-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118079424
1-[4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone
CID 123591534
1-[4-(furan-2-carbonyl)-2-methyl-6-[4-(4-methylpiperazin-1-yl)phenyl]-2,3-dihydroquinoxalin-1-yl]ethanone
CID 123620645
1-[(2S)-4-(furan-2-carbonyl)-2-methyl-6-(2-methyltriazol-4-yl)-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118079754

Frequently Asked Questions

What is the IUPAC name of 4,5-dihydro-1,2-oxazol-5-yl-[(2S)-4-(furan-2-carbonyl)-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]methanone?
The IUPAC name of 4,5-dihydro-1,2-oxazol-5-yl-[(2S)-4-(furan-2-carbonyl)-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]methanone (CID 163745014) is 4,5-dihydro-1,2-oxazol-5-yl-[(2S)-4-(furan-2-carbonyl)-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]methanone.
What is the SMILES notation for 4,5-dihydro-1,2-oxazol-5-yl-[(2S)-4-(furan-2-carbonyl)-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]methanone?
The canonical SMILES for 4,5-dihydro-1,2-oxazol-5-yl-[(2S)-4-(furan-2-carbonyl)-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]methanone is C[C@H]1CN(C(=O)c2ccco2)c2cc(-c3ccc(S(C)(=O)=O)cc3)ccc2N1C(=O)C1CC=NO1.
What is the InChIKey of 4,5-dihydro-1,2-oxazol-5-yl-[(2S)-4-(furan-2-carbonyl)-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]methanone?
The InChIKey is LLBQOAGZNGTCRV-GZWBLTSWSA-N. The full InChI is InChI=1S/C25H23N3O6S/c1-16-15-27(24(29)22-4-3-13-33-22)21-14-18(17-5-8-19(9-6-17)35(2,31)32)7-10-20(21)28(16)25(30)23-11-12-26-34-23/h3-10,12-14,16,23H,11,15H2,1-2H3/t16-,23?/m0/s1.
What are the key properties of 4,5-dihydro-1,2-oxazol-5-yl-[(2S)-4-(furan-2-carbonyl)-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]methanone?
4,5-dihydro-1,2-oxazol-5-yl-[(2S)-4-(furan-2-carbonyl)-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]methanone has a molecular weight of 493.54 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydro-1,2-oxazol-5-yl-[(2S)-4-(furan-2-carbonyl)-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]methanone is sourced from PubChem (CID 163745014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).