3-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methylamino]azepan-2-one

C13H18F2N2O2S — CID 43782024

IUPAC3-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methylamino]azepan-2-one
SMILESO=C1NCCCCC1NCc1ccc(CSC(F)F)o1
InChIInChI=1S/C13H18F2N2O2S/c14-13(15)20-8-10-5-4-9(19-10)7-17-11-3-1-2-6-16-12(11)18/h4-5,11,13,17H,1-3,6-8H2,(H,16,18)
InChIKeyHVTHADWWGNGYHA-UHFFFAOYSA-N
MW304.36 g/mol
LogP2.49
Rot. Bonds6

About 3-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methylamino]azepan-2-one

3-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methylamino]azepan-2-one (PubChem CID 43782024) has the molecular formula C13H18F2N2O2S and a molecular weight of 304.36 g/mol. Its IUPAC name is 3-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methylamino]azepan-2-one.

Molecular Properties

Compound Name3-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methylamino]azepan-2-one
PubChem CID43782024
Molecular FormulaC13H18F2N2O2S
Molecular Weight304.36 g/mol
Exact Mass304.11
IUPAC Name3-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methylamino]azepan-2-one
SMILESO=C1NCCCCC1NCc1ccc(CSC(F)F)o1
InChIInChI=1S/C13H18F2N2O2S/c14-13(15)20-8-10-5-4-9(19-10)7-17-11-3-1-2-6-16-12(11)18/h4-5,11,13,17H,1-3,6-8H2,(H,16,18)
InChIKeyHVTHADWWGNGYHA-UHFFFAOYSA-N
XLogP2.49
TPSA54.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.36
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(5-iodofuran-2-yl)methylamino]azepan-2-one
CID 43782035
(3S)-3-(benzylamino)azepan-2-one
CID 40582762
3-(cyclobutylmethylamino)azepan-2-one
CID 43275345
3-(pyridin-2-ylmethylamino)azepan-2-one
CID 43199271
1-cyclopropyl-N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]piperidin-4-amine
CID 43234263
3-[(5-bromo-2-fluorophenyl)methylamino]azepan-2-one;hydrochloride
CID 47185904
3-[(3,5-difluorophenyl)methylamino]azepan-2-one
CID 103613609
3-[(3,5-difluoro-4-hydroxyphenyl)methylamino]azepan-2-one
CID 79831658
3-[(2-chloro-1-benzofuran-3-yl)methylamino]azepan-2-one
CID 82705335
3-(cyclopentylmethylamino)azepan-2-one
CID 43317226
3-[(2-aminophenyl)methylamino]piperidin-2-one
CID 66417485
3-[(7-methoxy-1-benzofuran-2-yl)methylamino]azepan-2-one
CID 43782021

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methylamino]azepan-2-one?
The IUPAC name of 3-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methylamino]azepan-2-one (CID 43782024) is 3-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methylamino]azepan-2-one.
What is the SMILES notation for 3-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methylamino]azepan-2-one?
The canonical SMILES for 3-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methylamino]azepan-2-one is O=C1NCCCCC1NCc1ccc(CSC(F)F)o1.
What is the InChIKey of 3-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methylamino]azepan-2-one?
The InChIKey is HVTHADWWGNGYHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N2O2S/c14-13(15)20-8-10-5-4-9(19-10)7-17-11-3-1-2-6-16-12(11)18/h4-5,11,13,17H,1-3,6-8H2,(H,16,18).
What are the key properties of 3-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methylamino]azepan-2-one?
3-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methylamino]azepan-2-one has a molecular weight of 304.36 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methylamino]azepan-2-one is sourced from PubChem (CID 43782024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).