3-[[8-[4-[(3-chlorophenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile

C28H25ClN2O2S — CID 46083765

IUPAC3-[[8-[4-[(3-chlorophenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile
SMILESN#Cc1cccc(OC2CC3CCC(C2)N3C(=O)c2ccc(CSc3cccc(Cl)c3)cc2)c1
InChIInChI=1S/C28H25ClN2O2S/c29-22-4-2-6-27(14-22)34-18-19-7-9-21(10-8-19)28(32)31-23-11-12-24(31)16-26(15-23)33-25-5-1-3-20(13-25)17-30/h1-10,13-14,23-24,26H,11-12,15-16,18H2
InChIKeyYVQNBMVPAJLVLE-UHFFFAOYSA-N
MW489.04 g/mol
LogP6.72
Rot. Bonds6

About 3-[[8-[4-[(3-chlorophenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile

3-[[8-[4-[(3-chlorophenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile (PubChem CID 46083765) has the molecular formula C28H25ClN2O2S and a molecular weight of 489.04 g/mol. Its IUPAC name is 3-[[8-[4-[(3-chlorophenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile.

Molecular Properties

Compound Name3-[[8-[4-[(3-chlorophenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile
PubChem CID46083765
Molecular FormulaC28H25ClN2O2S
Molecular Weight489.04 g/mol
Exact Mass488.13
IUPAC Name3-[[8-[4-[(3-chlorophenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile
SMILESN#Cc1cccc(OC2CC3CCC(C2)N3C(=O)c2ccc(CSc3cccc(Cl)c3)cc2)c1
InChIInChI=1S/C28H25ClN2O2S/c29-22-4-2-6-27(14-22)34-18-19-7-9-21(10-8-19)28(32)31-23-11-12-24(31)16-26(15-23)33-25-5-1-3-20(13-25)17-30/h1-10,13-14,23-24,26H,11-12,15-16,18H2
InChIKeyYVQNBMVPAJLVLE-UHFFFAOYSA-N
XLogP6.72
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.04
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[[8-[4-[(3-chlorophenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile with MolForge

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Related Compounds

3-[[(1S,5S)-8-[4-[(3-methylphenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile
CID 98352659
3-[[(1S,5S)-8-[4-[(4-propan-2-ylphenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile
CID 98352491
3-[[8-[4-[(4-propan-2-ylphenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile
CID 46083769
3-[[(1S,5S)-8-[4-[(2,5-dimethoxyphenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile
CID 98265303
3-[[(1S,5S)-8-[4-[(2,5-dimethylphenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile
CID 98352606
[4-[(2,5-dichlorophenyl)sulfanylmethyl]phenyl]-[(1S,5S)-3-[3-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 98409489
[(1S,5S)-3-(2,4-difluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(3-fluorophenyl)sulfanylmethyl]phenyl]methanone
CID 98402334
[4-[(4-chlorophenyl)sulfanylmethyl]phenyl]-[(1S,5S)-3-(2,4-difluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 98409422
ethyl 4-[[(1R,5S)-8-[4-(phenylsulfanylmethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate
CID 92771153
[3-(2-chloro-5-methylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(3,5-dimethylphenyl)sulfanylmethyl]phenyl]methanone
CID 46083717
[4-[(3-methylphenyl)sulfanylmethyl]phenyl]-[(1S,5S)-3-(2-propan-2-ylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 98406996
[(1S,5S)-3-(2,4-difluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(4-fluorophenyl)sulfanylmethyl]phenyl]methanone
CID 98409788

Frequently Asked Questions

What is the IUPAC name of 3-[[8-[4-[(3-chlorophenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile?
The IUPAC name of 3-[[8-[4-[(3-chlorophenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile (CID 46083765) is 3-[[8-[4-[(3-chlorophenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile.
What is the SMILES notation for 3-[[8-[4-[(3-chlorophenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile?
The canonical SMILES for 3-[[8-[4-[(3-chlorophenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile is N#Cc1cccc(OC2CC3CCC(C2)N3C(=O)c2ccc(CSc3cccc(Cl)c3)cc2)c1.
What is the InChIKey of 3-[[8-[4-[(3-chlorophenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile?
The InChIKey is YVQNBMVPAJLVLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN2O2S/c29-22-4-2-6-27(14-22)34-18-19-7-9-21(10-8-19)28(32)31-23-11-12-24(31)16-26(15-23)33-25-5-1-3-20(13-25)17-30/h1-10,13-14,23-24,26H,11-12,15-16,18H2.
What are the key properties of 3-[[8-[4-[(3-chlorophenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile?
3-[[8-[4-[(3-chlorophenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile has a molecular weight of 489.04 g/mol, XLogP of 6.72, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[8-[4-[(3-chlorophenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile is sourced from PubChem (CID 46083765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).