3-[[(1S,5S)-8-[4-[(3-methylphenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile

C29H28N2O2S — CID 98352659

IUPAC3-[[(1S,5S)-8-[4-[(3-methylphenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile
SMILESCc1cccc(SCc2ccc(C(=O)N3[C@H]4CC[C@H]3CC(Oc3cccc(C#N)c3)C4)cc2)c1
InChIInChI=1S/C29H28N2O2S/c1-20-4-2-7-28(14-20)34-19-21-8-10-23(11-9-21)29(32)31-24-12-13-25(31)17-27(16-24)33-26-6-3-5-22(15-26)18-30/h2-11,14-15,24-25,27H,12-13,16-17,19H2,1H3/t24-,25-/m0/s1
InChIKeyJXCGQHQWJBHXBD-DQEYMECFSA-N
MW468.62 g/mol
LogP6.37
Rot. Bonds6

About 3-[[(1S,5S)-8-[4-[(3-methylphenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile

3-[[(1S,5S)-8-[4-[(3-methylphenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile (PubChem CID 98352659) has the molecular formula C29H28N2O2S and a molecular weight of 468.62 g/mol. Its IUPAC name is 3-[[(1S,5S)-8-[4-[(3-methylphenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile.

Molecular Properties

Compound Name3-[[(1S,5S)-8-[4-[(3-methylphenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile
PubChem CID98352659
Molecular FormulaC29H28N2O2S
Molecular Weight468.62 g/mol
Exact Mass468.19
IUPAC Name3-[[(1S,5S)-8-[4-[(3-methylphenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile
SMILESCc1cccc(SCc2ccc(C(=O)N3[C@H]4CC[C@H]3CC(Oc3cccc(C#N)c3)C4)cc2)c1
InChIInChI=1S/C29H28N2O2S/c1-20-4-2-7-28(14-20)34-19-21-8-10-23(11-9-21)29(32)31-24-12-13-25(31)17-27(16-24)33-26-6-3-5-22(15-26)18-30/h2-11,14-15,24-25,27H,12-13,16-17,19H2,1H3/t24-,25-/m0/s1
InChIKeyJXCGQHQWJBHXBD-DQEYMECFSA-N
XLogP6.37
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.62
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[8-[4-[(3-chlorophenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile
CID 46083765
3-[[(1S,5S)-8-[4-[(2,5-dimethylphenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile
CID 98352606
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
[4-[(3-methylphenyl)sulfanylmethyl]phenyl]-[(1S,5S)-3-(2-propan-2-ylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 98406996
[3-(2-chloro-5-methylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(3,5-dimethylphenyl)sulfanylmethyl]phenyl]methanone
CID 46083717
ethyl 4-[[(1R,5S)-8-[4-(phenylsulfanylmethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate
CID 92771153
[(1S,5S)-3-(2,4-difluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(3-fluorophenyl)sulfanylmethyl]phenyl]methanone
CID 98402334
ethyl 4-[[8-[4-[(4-ethylphenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate
CID 46083745
ethyl 4-[[(1R,5S)-8-[4-[(4-fluorophenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate
CID 92771899
[4-[(3,4-dimethylphenyl)sulfanylmethyl]phenyl]-[(1S,5S)-3-(2-propan-2-ylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 98406955

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S,5S)-8-[4-[(3-methylphenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile?
The IUPAC name of 3-[[(1S,5S)-8-[4-[(3-methylphenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile (CID 98352659) is 3-[[(1S,5S)-8-[4-[(3-methylphenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile.
What is the SMILES notation for 3-[[(1S,5S)-8-[4-[(3-methylphenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile?
The canonical SMILES for 3-[[(1S,5S)-8-[4-[(3-methylphenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile is Cc1cccc(SCc2ccc(C(=O)N3[C@H]4CC[C@H]3CC(Oc3cccc(C#N)c3)C4)cc2)c1.
What is the InChIKey of 3-[[(1S,5S)-8-[4-[(3-methylphenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile?
The InChIKey is JXCGQHQWJBHXBD-DQEYMECFSA-N. The full InChI is InChI=1S/C29H28N2O2S/c1-20-4-2-7-28(14-20)34-19-21-8-10-23(11-9-21)29(32)31-24-12-13-25(31)17-27(16-24)33-26-6-3-5-22(15-26)18-30/h2-11,14-15,24-25,27H,12-13,16-17,19H2,1H3/t24-,25-/m0/s1.
What are the key properties of 3-[[(1S,5S)-8-[4-[(3-methylphenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile?
3-[[(1S,5S)-8-[4-[(3-methylphenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile has a molecular weight of 468.62 g/mol, XLogP of 6.37, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S,5S)-8-[4-[(3-methylphenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile is sourced from PubChem (CID 98352659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).