[(1R,5S)-3-(2-chloro-5-methylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(2-methylphenyl)sulfanylmethyl]phenyl]methanone

C29H30ClNO2S — CID 92771071

IUPAC[(1R,5S)-3-(2-chloro-5-methylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(2-methylphenyl)sulfanylmethyl]phenyl]methanone
SMILESCc1ccc(Cl)c(OC2C[C@H]3CC[C@@H](C2)N3C(=O)c2ccc(CSc3ccccc3C)cc2)c1
InChIInChI=1S/C29H30ClNO2S/c1-19-7-14-26(30)27(15-19)33-25-16-23-12-13-24(17-25)31(23)29(32)22-10-8-21(9-11-22)18-34-28-6-4-3-5-20(28)2/h3-11,14-15,23-25H,12-13,16-18H2,1-2H3/t23-,24+,25?
InChIKeyHKGWGWZFJMBCPR-XMGLRAKGSA-N
MW492.08 g/mol
LogP7.46
Rot. Bonds6

About [(1R,5S)-3-(2-chloro-5-methylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(2-methylphenyl)sulfanylmethyl]phenyl]methanone

[(1R,5S)-3-(2-chloro-5-methylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(2-methylphenyl)sulfanylmethyl]phenyl]methanone (PubChem CID 92771071) has the molecular formula C29H30ClNO2S and a molecular weight of 492.08 g/mol. Its IUPAC name is [(1R,5S)-3-(2-chloro-5-methylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(2-methylphenyl)sulfanylmethyl]phenyl]methanone.

Molecular Properties

Compound Name[(1R,5S)-3-(2-chloro-5-methylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(2-methylphenyl)sulfanylmethyl]phenyl]methanone
PubChem CID92771071
Molecular FormulaC29H30ClNO2S
Molecular Weight492.08 g/mol
Exact Mass491.17
IUPAC Name[(1R,5S)-3-(2-chloro-5-methylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(2-methylphenyl)sulfanylmethyl]phenyl]methanone
SMILESCc1ccc(Cl)c(OC2C[C@H]3CC[C@@H](C2)N3C(=O)c2ccc(CSc3ccccc3C)cc2)c1
InChIInChI=1S/C29H30ClNO2S/c1-19-7-14-26(30)27(15-19)33-25-16-23-12-13-24(17-25)31(23)29(32)22-10-8-21(9-11-22)18-34-28-6-4-3-5-20(28)2/h3-11,14-15,23-25H,12-13,16-18H2,1-2H3/t23-,24+,25?
InChIKeyHKGWGWZFJMBCPR-XMGLRAKGSA-N
XLogP7.46
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.08
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(1R,5S)-3-(2-chloro-5-methylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(2-methylphenyl)sulfanylmethyl]phenyl]methanone with MolForge

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Related Compounds

[3-(2-chloro-5-methylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(3,5-dimethylphenyl)sulfanylmethyl]phenyl]methanone
CID 46083717
[4-[(2-methylphenyl)sulfanylmethyl]phenyl]-[3-(2-propan-2-ylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 46083725
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
3-[[(1S,5S)-8-[4-[(2,5-dimethylphenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile
CID 98352606
ethyl 4-[[8-[4-[(2,3-dichlorophenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate
CID 46083860
[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-[[8-[4-[(2-ethylphenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate
CID 46083742
[3-(2,4-difluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(2,4-difluorophenyl)sulfanylmethyl]phenyl]methanone
CID 46083634
[4-[(2,5-dichlorophenyl)sulfanylmethyl]phenyl]-[(1S,5S)-3-[3-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 98409489
ethyl 4-[[8-[4-[(2-propan-2-ylphenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate
CID 46083801
[3-(2-propan-2-ylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(2,3,5,6-tetrafluorophenyl)sulfanylmethyl]phenyl]methanone
CID 46083851

Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-3-(2-chloro-5-methylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(2-methylphenyl)sulfanylmethyl]phenyl]methanone?
The IUPAC name of [(1R,5S)-3-(2-chloro-5-methylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(2-methylphenyl)sulfanylmethyl]phenyl]methanone (CID 92771071) is [(1R,5S)-3-(2-chloro-5-methylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(2-methylphenyl)sulfanylmethyl]phenyl]methanone.
What is the SMILES notation for [(1R,5S)-3-(2-chloro-5-methylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(2-methylphenyl)sulfanylmethyl]phenyl]methanone?
The canonical SMILES for [(1R,5S)-3-(2-chloro-5-methylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(2-methylphenyl)sulfanylmethyl]phenyl]methanone is Cc1ccc(Cl)c(OC2C[C@H]3CC[C@@H](C2)N3C(=O)c2ccc(CSc3ccccc3C)cc2)c1.
What is the InChIKey of [(1R,5S)-3-(2-chloro-5-methylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(2-methylphenyl)sulfanylmethyl]phenyl]methanone?
The InChIKey is HKGWGWZFJMBCPR-XMGLRAKGSA-N. The full InChI is InChI=1S/C29H30ClNO2S/c1-19-7-14-26(30)27(15-19)33-25-16-23-12-13-24(17-25)31(23)29(32)22-10-8-21(9-11-22)18-34-28-6-4-3-5-20(28)2/h3-11,14-15,23-25H,12-13,16-18H2,1-2H3/t23-,24+,25?.
What are the key properties of [(1R,5S)-3-(2-chloro-5-methylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(2-methylphenyl)sulfanylmethyl]phenyl]methanone?
[(1R,5S)-3-(2-chloro-5-methylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(2-methylphenyl)sulfanylmethyl]phenyl]methanone has a molecular weight of 492.08 g/mol, XLogP of 7.46, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-3-(2-chloro-5-methylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(2-methylphenyl)sulfanylmethyl]phenyl]methanone is sourced from PubChem (CID 92771071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).