3-[[(1S,5S)-8-[4-[(2,5-dimethylphenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile

C30H30N2O2S — CID 98352606

IUPAC3-[[(1S,5S)-8-[4-[(2,5-dimethylphenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile
SMILESCc1ccc(C)c(SCc2ccc(C(=O)N3[C@H]4CC[C@H]3CC(Oc3cccc(C#N)c3)C4)cc2)c1
InChIInChI=1S/C30H30N2O2S/c1-20-6-7-21(2)29(14-20)35-19-22-8-10-24(11-9-22)30(33)32-25-12-13-26(32)17-28(16-25)34-27-5-3-4-23(15-27)18-31/h3-11,14-15,25-26,28H,12-13,16-17,19H2,1-2H3/t25-,26-/m0/s1
InChIKeyFPQFWRZDLYCOBL-UIOOFZCWSA-N
MW482.65 g/mol
LogP6.68
Rot. Bonds6

About 3-[[(1S,5S)-8-[4-[(2,5-dimethylphenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile

3-[[(1S,5S)-8-[4-[(2,5-dimethylphenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile (PubChem CID 98352606) has the molecular formula C30H30N2O2S and a molecular weight of 482.65 g/mol. Its IUPAC name is 3-[[(1S,5S)-8-[4-[(2,5-dimethylphenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile.

Molecular Properties

Compound Name3-[[(1S,5S)-8-[4-[(2,5-dimethylphenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile
PubChem CID98352606
Molecular FormulaC30H30N2O2S
Molecular Weight482.65 g/mol
Exact Mass482.20
IUPAC Name3-[[(1S,5S)-8-[4-[(2,5-dimethylphenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile
SMILESCc1ccc(C)c(SCc2ccc(C(=O)N3[C@H]4CC[C@H]3CC(Oc3cccc(C#N)c3)C4)cc2)c1
InChIInChI=1S/C30H30N2O2S/c1-20-6-7-21(2)29(14-20)35-19-22-8-10-24(11-9-22)30(33)32-25-12-13-26(32)17-28(16-25)34-27-5-3-4-23(15-27)18-31/h3-11,14-15,25-26,28H,12-13,16-17,19H2,1-2H3/t25-,26-/m0/s1
InChIKeyFPQFWRZDLYCOBL-UIOOFZCWSA-N
XLogP6.68
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.65
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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-[[8-[4-[(3-chlorophenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile
CID 46083765
[(1R,5S)-3-(2-chloro-5-methylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(2-methylphenyl)sulfanylmethyl]phenyl]methanone
CID 92771071
[4-[(2,5-dichlorophenyl)sulfanylmethyl]phenyl]-[(1S,5S)-3-[3-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 98409489
[4-[(2-methoxyphenyl)sulfanylmethyl]phenyl]-[(1S,5S)-3-[3-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 98406705
[3-(2-chloro-5-methylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(3,5-dimethylphenyl)sulfanylmethyl]phenyl]methanone
CID 46083717
ethyl 4-[[8-[4-[(2-ethylphenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate
CID 46083742
[4-[(2-methylphenyl)sulfanylmethyl]phenyl]-[3-(2-propan-2-ylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 46083725
ethyl 4-[[8-[4-[(2,3-dichlorophenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate
CID 46083860

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S,5S)-8-[4-[(2,5-dimethylphenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile?
The IUPAC name of 3-[[(1S,5S)-8-[4-[(2,5-dimethylphenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile (CID 98352606) is 3-[[(1S,5S)-8-[4-[(2,5-dimethylphenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile.
What is the SMILES notation for 3-[[(1S,5S)-8-[4-[(2,5-dimethylphenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile?
The canonical SMILES for 3-[[(1S,5S)-8-[4-[(2,5-dimethylphenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile is Cc1ccc(C)c(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-[(2,5-dimethylphenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile?
The InChIKey is FPQFWRZDLYCOBL-UIOOFZCWSA-N. The full InChI is InChI=1S/C30H30N2O2S/c1-20-6-7-21(2)29(14-20)35-19-22-8-10-24(11-9-22)30(33)32-25-12-13-26(32)17-28(16-25)34-27-5-3-4-23(15-27)18-31/h3-11,14-15,25-26,28H,12-13,16-17,19H2,1-2H3/t25-,26-/m0/s1.
What are the key properties of 3-[[(1S,5S)-8-[4-[(2,5-dimethylphenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile?
3-[[(1S,5S)-8-[4-[(2,5-dimethylphenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile has a molecular weight of 482.65 g/mol, XLogP of 6.68, 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-[(2,5-dimethylphenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile is sourced from PubChem (CID 98352606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).