N-[(3-aminoquinoxalin-6-yl)methyl]-4,4,4-trifluoro-N-(1-oxo-2,3-dihydro-1-benzothiophen-7-yl)butanamide

C21H19F3N4O2S — CID 171501557

IUPACN-[(3-aminoquinoxalin-6-yl)methyl]-4,4,4-trifluoro-N-(1-oxo-2,3-dihydro-1-benzothiophen-7-yl)butanamide
SMILESNc1cnc2ccc(CN(C(=O)CCC(F)(F)F)c3cccc4c3S(=O)CC4)cc2n1
InChIInChI=1S/C21H19F3N4O2S/c22-21(23,24)8-6-19(29)28(17-3-1-2-14-7-9-31(30)20(14)17)12-13-4-5-15-16(10-13)27-18(25)11-26-15/h1-5,10-11H,6-9,12H2,(H2,25,27)
InChIKeyRGJWFQNYGOLTLA-UHFFFAOYSA-N
MW448.47 g/mol
LogP3.75
Rot. Bonds5

About N-[(3-aminoquinoxalin-6-yl)methyl]-4,4,4-trifluoro-N-(1-oxo-2,3-dihydro-1-benzothiophen-7-yl)butanamide

N-[(3-aminoquinoxalin-6-yl)methyl]-4,4,4-trifluoro-N-(1-oxo-2,3-dihydro-1-benzothiophen-7-yl)butanamide (PubChem CID 171501557) has the molecular formula C21H19F3N4O2S and a molecular weight of 448.47 g/mol. Its IUPAC name is N-[(3-aminoquinoxalin-6-yl)methyl]-4,4,4-trifluoro-N-(1-oxo-2,3-dihydro-1-benzothiophen-7-yl)butanamide.

Molecular Properties

Compound NameN-[(3-aminoquinoxalin-6-yl)methyl]-4,4,4-trifluoro-N-(1-oxo-2,3-dihydro-1-benzothiophen-7-yl)butanamide
PubChem CID171501557
Molecular FormulaC21H19F3N4O2S
Molecular Weight448.47 g/mol
Exact Mass448.12
IUPAC NameN-[(3-aminoquinoxalin-6-yl)methyl]-4,4,4-trifluoro-N-(1-oxo-2,3-dihydro-1-benzothiophen-7-yl)butanamide
SMILESNc1cnc2ccc(CN(C(=O)CCC(F)(F)F)c3cccc4c3S(=O)CC4)cc2n1
InChIInChI=1S/C21H19F3N4O2S/c22-21(23,24)8-6-19(29)28(17-3-1-2-14-7-9-31(30)20(14)17)12-13-4-5-15-16(10-13)27-18(25)11-26-15/h1-5,10-11H,6-9,12H2,(H2,25,27)
InChIKeyRGJWFQNYGOLTLA-UHFFFAOYSA-N
XLogP3.75
TPSA89.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.47
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3-aminoquinoxalin-6-yl)methyl]-4,4,4-trifluoro-N-(1-oxo-2,3-dihydro-1-benzothiophen-7-yl)butanamide?
The IUPAC name of N-[(3-aminoquinoxalin-6-yl)methyl]-4,4,4-trifluoro-N-(1-oxo-2,3-dihydro-1-benzothiophen-7-yl)butanamide (CID 171501557) is N-[(3-aminoquinoxalin-6-yl)methyl]-4,4,4-trifluoro-N-(1-oxo-2,3-dihydro-1-benzothiophen-7-yl)butanamide.
What is the SMILES notation for N-[(3-aminoquinoxalin-6-yl)methyl]-4,4,4-trifluoro-N-(1-oxo-2,3-dihydro-1-benzothiophen-7-yl)butanamide?
The canonical SMILES for N-[(3-aminoquinoxalin-6-yl)methyl]-4,4,4-trifluoro-N-(1-oxo-2,3-dihydro-1-benzothiophen-7-yl)butanamide is Nc1cnc2ccc(CN(C(=O)CCC(F)(F)F)c3cccc4c3S(=O)CC4)cc2n1.
What is the InChIKey of N-[(3-aminoquinoxalin-6-yl)methyl]-4,4,4-trifluoro-N-(1-oxo-2,3-dihydro-1-benzothiophen-7-yl)butanamide?
The InChIKey is RGJWFQNYGOLTLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O2S/c22-21(23,24)8-6-19(29)28(17-3-1-2-14-7-9-31(30)20(14)17)12-13-4-5-15-16(10-13)27-18(25)11-26-15/h1-5,10-11H,6-9,12H2,(H2,25,27).
What are the key properties of N-[(3-aminoquinoxalin-6-yl)methyl]-4,4,4-trifluoro-N-(1-oxo-2,3-dihydro-1-benzothiophen-7-yl)butanamide?
N-[(3-aminoquinoxalin-6-yl)methyl]-4,4,4-trifluoro-N-(1-oxo-2,3-dihydro-1-benzothiophen-7-yl)butanamide has a molecular weight of 448.47 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-aminoquinoxalin-6-yl)methyl]-4,4,4-trifluoro-N-(1-oxo-2,3-dihydro-1-benzothiophen-7-yl)butanamide is sourced from PubChem (CID 171501557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).