N-[4-[(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]phenyl]-2,2-dimethylpropanamide

C22H25N3O2S — CID 46390418

IUPACN-[4-[(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]phenyl]-2,2-dimethylpropanamide
SMILESCc1cc2nc(CSc3ccc(NC(=O)C(C)(C)C)cc3)c(=O)[nH]c2cc1C
InChIInChI=1S/C22H25N3O2S/c1-13-10-17-18(11-14(13)2)25-20(26)19(24-17)12-28-16-8-6-15(7-9-16)23-21(27)22(3,4)5/h6-11H,12H2,1-5H3,(H,23,27)(H,25,26)
InChIKeyMLVUFUGIXZOSIG-UHFFFAOYSA-N
MW395.53 g/mol
LogP4.82
Rot. Bonds4

About N-[4-[(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]phenyl]-2,2-dimethylpropanamide

N-[4-[(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]phenyl]-2,2-dimethylpropanamide (PubChem CID 46390418) has the molecular formula C22H25N3O2S and a molecular weight of 395.53 g/mol. Its IUPAC name is N-[4-[(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]phenyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[4-[(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]phenyl]-2,2-dimethylpropanamide
PubChem CID46390418
Molecular FormulaC22H25N3O2S
Molecular Weight395.53 g/mol
Exact Mass395.17
IUPAC NameN-[4-[(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]phenyl]-2,2-dimethylpropanamide
SMILESCc1cc2nc(CSc3ccc(NC(=O)C(C)(C)C)cc3)c(=O)[nH]c2cc1C
InChIInChI=1S/C22H25N3O2S/c1-13-10-17-18(11-14(13)2)25-20(26)19(24-17)12-28-16-8-6-15(7-9-16)23-21(27)22(3,4)5/h6-11H,12H2,1-5H3,(H,23,27)(H,25,26)
InChIKeyMLVUFUGIXZOSIG-UHFFFAOYSA-N
XLogP4.82
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]phenyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[4-[(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]phenyl]-2,2-dimethylpropanamide (CID 46390418) is N-[4-[(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]phenyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[4-[(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]phenyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[4-[(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]phenyl]-2,2-dimethylpropanamide is Cc1cc2nc(CSc3ccc(NC(=O)C(C)(C)C)cc3)c(=O)[nH]c2cc1C.
What is the InChIKey of N-[4-[(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]phenyl]-2,2-dimethylpropanamide?
The InChIKey is MLVUFUGIXZOSIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2S/c1-13-10-17-18(11-14(13)2)25-20(26)19(24-17)12-28-16-8-6-15(7-9-16)23-21(27)22(3,4)5/h6-11H,12H2,1-5H3,(H,23,27)(H,25,26).
What are the key properties of N-[4-[(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]phenyl]-2,2-dimethylpropanamide?
N-[4-[(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]phenyl]-2,2-dimethylpropanamide has a molecular weight of 395.53 g/mol, XLogP of 4.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]phenyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 46390418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).