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

C31H35NO2S — CID 98406996

IUPAC[4-[(3-methylphenyl)sulfanylmethyl]phenyl]-[(1S,5S)-3-(2-propan-2-ylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methanone
SMILESCc1cccc(SCc2ccc(C(=O)N3[C@H]4CC[C@H]3CC(Oc3ccccc3C(C)C)C4)cc2)c1
InChIInChI=1S/C31H35NO2S/c1-21(2)29-9-4-5-10-30(29)34-27-18-25-15-16-26(19-27)32(25)31(33)24-13-11-23(12-14-24)20-35-28-8-6-7-22(3)17-28/h4-14,17,21,25-27H,15-16,18-20H2,1-3H3/t25-,26-/m0/s1
InChIKeyXHOKKTBLMZJCGC-UIOOFZCWSA-N
MW485.69 g/mol
LogP7.63
Rot. Bonds7

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

[4-[(3-methylphenyl)sulfanylmethyl]phenyl]-[(1S,5S)-3-(2-propan-2-ylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methanone (PubChem CID 98406996) has the molecular formula C31H35NO2S and a molecular weight of 485.69 g/mol. Its IUPAC name is [4-[(3-methylphenyl)sulfanylmethyl]phenyl]-[(1S,5S)-3-(2-propan-2-ylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methanone.

Molecular Properties

Compound Name[4-[(3-methylphenyl)sulfanylmethyl]phenyl]-[(1S,5S)-3-(2-propan-2-ylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methanone
PubChem CID98406996
Molecular FormulaC31H35NO2S
Molecular Weight485.69 g/mol
Exact Mass485.24
IUPAC Name[4-[(3-methylphenyl)sulfanylmethyl]phenyl]-[(1S,5S)-3-(2-propan-2-ylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methanone
SMILESCc1cccc(SCc2ccc(C(=O)N3[C@H]4CC[C@H]3CC(Oc3ccccc3C(C)C)C4)cc2)c1
InChIInChI=1S/C31H35NO2S/c1-21(2)29-9-4-5-10-30(29)34-27-18-25-15-16-26(19-27)32(25)31(33)24-13-11-23(12-14-24)20-35-28-8-6-7-22(3)17-28/h4-14,17,21,25-27H,15-16,18-20H2,1-3H3/t25-,26-/m0/s1
InChIKeyXHOKKTBLMZJCGC-UIOOFZCWSA-N
XLogP7.63
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.69
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[(3,4-dimethylphenyl)sulfanylmethyl]phenyl]-[(1S,5S)-3-(2-propan-2-ylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 98406955
[4-[(2-methylphenyl)sulfanylmethyl]phenyl]-[3-(2-propan-2-ylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 46083725
[3-(2-propan-2-ylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(2,3,5,6-tetrafluorophenyl)sulfanylmethyl]phenyl]methanone
CID 46083851
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-[(3-fluorophenyl)sulfanylmethyl]phenyl]methanone
CID 98402334
[3-(2-chloro-5-methylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(3,5-dimethylphenyl)sulfanylmethyl]phenyl]methanone
CID 46083717
[4-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]phenyl]-[3-(2-propan-2-ylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 46083671
[(1R,5S)-3-(2-chloro-5-methylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(2-methylphenyl)sulfanylmethyl]phenyl]methanone
CID 92771071
ethyl 4-[[8-[4-[(2-propan-2-ylphenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate
CID 46083801
[(1S,5S)-3-(2,4-difluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(4-fluorophenyl)sulfanylmethyl]phenyl]methanone
CID 98409788
[3-(2,4-difluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(2,4-difluorophenyl)sulfanylmethyl]phenyl]methanone
CID 46083634
ethyl 4-[[(1R,5S)-8-[4-(phenylsulfanylmethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate
CID 92771153

Frequently Asked Questions

What is the IUPAC name of [4-[(3-methylphenyl)sulfanylmethyl]phenyl]-[(1S,5S)-3-(2-propan-2-ylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The IUPAC name of [4-[(3-methylphenyl)sulfanylmethyl]phenyl]-[(1S,5S)-3-(2-propan-2-ylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methanone (CID 98406996) is [4-[(3-methylphenyl)sulfanylmethyl]phenyl]-[(1S,5S)-3-(2-propan-2-ylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methanone.
What is the SMILES notation for [4-[(3-methylphenyl)sulfanylmethyl]phenyl]-[(1S,5S)-3-(2-propan-2-ylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The canonical SMILES for [4-[(3-methylphenyl)sulfanylmethyl]phenyl]-[(1S,5S)-3-(2-propan-2-ylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methanone is Cc1cccc(SCc2ccc(C(=O)N3[C@H]4CC[C@H]3CC(Oc3ccccc3C(C)C)C4)cc2)c1.
What is the InChIKey of [4-[(3-methylphenyl)sulfanylmethyl]phenyl]-[(1S,5S)-3-(2-propan-2-ylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The InChIKey is XHOKKTBLMZJCGC-UIOOFZCWSA-N. The full InChI is InChI=1S/C31H35NO2S/c1-21(2)29-9-4-5-10-30(29)34-27-18-25-15-16-26(19-27)32(25)31(33)24-13-11-23(12-14-24)20-35-28-8-6-7-22(3)17-28/h4-14,17,21,25-27H,15-16,18-20H2,1-3H3/t25-,26-/m0/s1.
What are the key properties of [4-[(3-methylphenyl)sulfanylmethyl]phenyl]-[(1S,5S)-3-(2-propan-2-ylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
[4-[(3-methylphenyl)sulfanylmethyl]phenyl]-[(1S,5S)-3-(2-propan-2-ylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methanone has a molecular weight of 485.69 g/mol, XLogP of 7.63, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-methylphenyl)sulfanylmethyl]phenyl]-[(1S,5S)-3-(2-propan-2-ylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methanone is sourced from PubChem (CID 98406996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).