azepan-1-yl-[6-[[3-(1,1-difluoroethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone

C21H24F2N2O2S — CID 58211199

IUPACazepan-1-yl-[6-[[3-(1,1-difluoroethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone
SMILESCC(F)(F)Oc1cccc(SCc2cccc(C(=O)N3CCCCCC3)n2)c1
InChIInChI=1S/C21H24F2N2O2S/c1-21(22,23)27-17-9-7-10-18(14-17)28-15-16-8-6-11-19(24-16)20(26)25-12-4-2-3-5-13-25/h6-11,14H,2-5,12-13,15H2,1H3
InChIKeyIGBCPQSJXQISKB-UHFFFAOYSA-N
MW406.50 g/mol
LogP5.38
Rot. Bonds6

About azepan-1-yl-[6-[[3-(1,1-difluoroethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone

azepan-1-yl-[6-[[3-(1,1-difluoroethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone (PubChem CID 58211199) has the molecular formula C21H24F2N2O2S and a molecular weight of 406.50 g/mol. Its IUPAC name is azepan-1-yl-[6-[[3-(1,1-difluoroethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[6-[[3-(1,1-difluoroethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone
PubChem CID58211199
Molecular FormulaC21H24F2N2O2S
Molecular Weight406.50 g/mol
Exact Mass406.15
IUPAC Nameazepan-1-yl-[6-[[3-(1,1-difluoroethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone
SMILESCC(F)(F)Oc1cccc(SCc2cccc(C(=O)N3CCCCCC3)n2)c1
InChIInChI=1S/C21H24F2N2O2S/c1-21(22,23)27-17-9-7-10-18(14-17)28-15-16-8-6-11-19(24-16)20(26)25-12-4-2-3-5-13-25/h6-11,14H,2-5,12-13,15H2,1H3
InChIKeyIGBCPQSJXQISKB-UHFFFAOYSA-N
XLogP5.38
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.50
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[6-[[3-(1,1-difluoroethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone?
The IUPAC name of azepan-1-yl-[6-[[3-(1,1-difluoroethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone (CID 58211199) is azepan-1-yl-[6-[[3-(1,1-difluoroethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone.
What is the SMILES notation for azepan-1-yl-[6-[[3-(1,1-difluoroethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone?
The canonical SMILES for azepan-1-yl-[6-[[3-(1,1-difluoroethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone is CC(F)(F)Oc1cccc(SCc2cccc(C(=O)N3CCCCCC3)n2)c1.
What is the InChIKey of azepan-1-yl-[6-[[3-(1,1-difluoroethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone?
The InChIKey is IGBCPQSJXQISKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N2O2S/c1-21(22,23)27-17-9-7-10-18(14-17)28-15-16-8-6-11-19(24-16)20(26)25-12-4-2-3-5-13-25/h6-11,14H,2-5,12-13,15H2,1H3.
What are the key properties of azepan-1-yl-[6-[[3-(1,1-difluoroethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone?
azepan-1-yl-[6-[[3-(1,1-difluoroethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone has a molecular weight of 406.50 g/mol, XLogP of 5.38, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[6-[[3-(1,1-difluoroethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone is sourced from PubChem (CID 58211199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).