[3-(2-chloro-5-methylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(3,5-dimethylphenyl)sulfanylmethyl]phenyl]methanone

C30H32ClNO2S — CID 46083717

IUPAC[3-(2-chloro-5-methylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(3,5-dimethylphenyl)sulfanylmethyl]phenyl]methanone
SMILESCc1cc(C)cc(SCc2ccc(C(=O)N3C4CCC3CC(Oc3cc(C)ccc3Cl)C4)cc2)c1
InChIInChI=1S/C30H32ClNO2S/c1-19-4-11-28(31)29(15-19)34-26-16-24-9-10-25(17-26)32(24)30(33)23-7-5-22(6-8-23)18-35-27-13-20(2)12-21(3)14-27/h4-8,11-15,24-26H,9-10,16-18H2,1-3H3
InChIKeyHILITDPGCYDVTA-UHFFFAOYSA-N
MW506.11 g/mol
LogP7.77
Rot. Bonds6

About [3-(2-chloro-5-methylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(3,5-dimethylphenyl)sulfanylmethyl]phenyl]methanone

[3-(2-chloro-5-methylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(3,5-dimethylphenyl)sulfanylmethyl]phenyl]methanone (PubChem CID 46083717) has the molecular formula C30H32ClNO2S and a molecular weight of 506.11 g/mol. Its IUPAC name is [3-(2-chloro-5-methylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(3,5-dimethylphenyl)sulfanylmethyl]phenyl]methanone.

Molecular Properties

Compound Name[3-(2-chloro-5-methylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(3,5-dimethylphenyl)sulfanylmethyl]phenyl]methanone
PubChem CID46083717
Molecular FormulaC30H32ClNO2S
Molecular Weight506.11 g/mol
Exact Mass505.18
IUPAC Name[3-(2-chloro-5-methylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(3,5-dimethylphenyl)sulfanylmethyl]phenyl]methanone
SMILESCc1cc(C)cc(SCc2ccc(C(=O)N3C4CCC3CC(Oc3cc(C)ccc3Cl)C4)cc2)c1
InChIInChI=1S/C30H32ClNO2S/c1-19-4-11-28(31)29(15-19)34-26-16-24-9-10-25(17-26)32(24)30(33)23-7-5-22(6-8-23)18-35-27-13-20(2)12-21(3)14-27/h4-8,11-15,24-26H,9-10,16-18H2,1-3H3
InChIKeyHILITDPGCYDVTA-UHFFFAOYSA-N
XLogP7.77
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.11
LogP ≤ 57.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(1R,5S)-3-(2-chloro-5-methylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(2-methylphenyl)sulfanylmethyl]phenyl]methanone
CID 92771071
ethyl 6-[[4-[3-(2-chloro-5-methylphenoxy)-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl]methylsulfanyl]-5-cyano-2-methylpyridine-3-carboxylate
CID 46083664
[4-[(3-methylphenyl)sulfanylmethyl]phenyl]-[(1S,5S)-3-(2-propan-2-ylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 98406996
[4-[(4-chlorophenyl)sulfanylmethyl]phenyl]-[(1S,5S)-3-(2,4-difluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 98409422
3-[[(1S,5S)-8-[4-[(3-methylphenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile
CID 98352659
[(1S,5S)-3-(2,4-difluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(4-fluorophenyl)sulfanylmethyl]phenyl]methanone
CID 98409788
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-(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
[4-[(3,4-dimethylphenyl)sulfanylmethyl]phenyl]-[(1S,5S)-3-(2-propan-2-ylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 98406955
ethyl 4-[[(1R,5S)-8-[4-[(4-fluorophenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate
CID 92771899
[3-(2,4-difluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(2,4-difluorophenyl)sulfanylmethyl]phenyl]methanone
CID 46083634

Frequently Asked Questions

What is the IUPAC name of [3-(2-chloro-5-methylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(3,5-dimethylphenyl)sulfanylmethyl]phenyl]methanone?
The IUPAC name of [3-(2-chloro-5-methylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(3,5-dimethylphenyl)sulfanylmethyl]phenyl]methanone (CID 46083717) is [3-(2-chloro-5-methylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(3,5-dimethylphenyl)sulfanylmethyl]phenyl]methanone.
What is the SMILES notation for [3-(2-chloro-5-methylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(3,5-dimethylphenyl)sulfanylmethyl]phenyl]methanone?
The canonical SMILES for [3-(2-chloro-5-methylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(3,5-dimethylphenyl)sulfanylmethyl]phenyl]methanone is Cc1cc(C)cc(SCc2ccc(C(=O)N3C4CCC3CC(Oc3cc(C)ccc3Cl)C4)cc2)c1.
What is the InChIKey of [3-(2-chloro-5-methylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(3,5-dimethylphenyl)sulfanylmethyl]phenyl]methanone?
The InChIKey is HILITDPGCYDVTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClNO2S/c1-19-4-11-28(31)29(15-19)34-26-16-24-9-10-25(17-26)32(24)30(33)23-7-5-22(6-8-23)18-35-27-13-20(2)12-21(3)14-27/h4-8,11-15,24-26H,9-10,16-18H2,1-3H3.
What are the key properties of [3-(2-chloro-5-methylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(3,5-dimethylphenyl)sulfanylmethyl]phenyl]methanone?
[3-(2-chloro-5-methylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(3,5-dimethylphenyl)sulfanylmethyl]phenyl]methanone has a molecular weight of 506.11 g/mol, XLogP of 7.77, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-chloro-5-methylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(3,5-dimethylphenyl)sulfanylmethyl]phenyl]methanone is sourced from PubChem (CID 46083717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).