2-[(3S)-3-[[(1R,5S)-7-methoxy-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]methyl]-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione

C28H36F3N3O5S2 — CID 87058276

IUPAC2-[(3S)-3-[[(1R,5S)-7-methoxy-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]methyl]-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione
SMILESCOC1C[C@H]2COC[C@@H](C1)N2C[C@H]1CN(S(=O)(=O)C2=CC=CCC2=S)CCN1c1ccc(C(C)(O)C(F)(F)F)cc1
InChIInChI=1S/C28H36F3N3O5S2/c1-27(35,28(29,30)31)19-7-9-20(10-8-19)33-12-11-32(41(36,37)26-6-4-3-5-25(26)40)15-23(33)16-34-21-13-24(38-2)14-22(34)18-39-17-21/h3-4,6-10,21-24,35H,5,11-18H2,1-2H3/t21-,22+,23-,24?,27?/m1/s1
InChIKeyXUYSQJXLZBCOBD-CHUJDFLVSA-N
MW615.74 g/mol
LogP3.37
Rot. Bonds7

About 2-[(3S)-3-[[(1R,5S)-7-methoxy-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]methyl]-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione

2-[(3S)-3-[[(1R,5S)-7-methoxy-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]methyl]-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione (PubChem CID 87058276) has the molecular formula C28H36F3N3O5S2 and a molecular weight of 615.74 g/mol. Its IUPAC name is 2-[(3S)-3-[[(1R,5S)-7-methoxy-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]methyl]-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione.

Molecular Properties

Compound Name2-[(3S)-3-[[(1R,5S)-7-methoxy-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]methyl]-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione
PubChem CID87058276
Molecular FormulaC28H36F3N3O5S2
Molecular Weight615.74 g/mol
Exact Mass615.20
IUPAC Name2-[(3S)-3-[[(1R,5S)-7-methoxy-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]methyl]-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione
SMILESCOC1C[C@H]2COC[C@@H](C1)N2C[C@H]1CN(S(=O)(=O)C2=CC=CCC2=S)CCN1c1ccc(C(C)(O)C(F)(F)F)cc1
InChIInChI=1S/C28H36F3N3O5S2/c1-27(35,28(29,30)31)19-7-9-20(10-8-19)33-12-11-32(41(36,37)26-6-4-3-5-25(26)40)15-23(33)16-34-21-13-24(38-2)14-22(34)18-39-17-21/h3-4,6-10,21-24,35H,5,11-18H2,1-2H3/t21-,22+,23-,24?,27?/m1/s1
InChIKeyXUYSQJXLZBCOBD-CHUJDFLVSA-N
XLogP3.37
TPSA82.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.74
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[(3S)-3-[[(1S,5S,6S)-6-hydroxy-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]methyl]-4-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione
CID 88876552
1-[[(2S)-4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-1-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]piperidin-4-one
CID 87058509
2-[(3R)-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione
CID 88876692
2-[(3R)-3-[[(3S)-3-(hydroxymethyl)morpholin-4-yl]methyl]-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione
CID 88876815
2-[3-(oxan-4-ylmethyl)-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione
CID 87058101
2-[(3S)-3-[[(3S)-3-hydroxypiperidin-1-yl]methyl]-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione
CID 88876451
N-(oxetan-3-yl)-N-[[(2R)-4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]methanesulfonamide
CID 88876578
2-[(3S)-3-[(2S)-2-(oxetan-3-ylamino)propyl]-4-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione
CID 88876771
2-[4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]acetonitrile
CID 87058271
2-[(3S)-3-[[(2S)-2-methylmorpholin-4-yl]methyl]-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione
CID 87058198
2-[(3R)-4-[[(2S)-4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-1-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]morpholin-3-yl]acetic acid
CID 87058194
2-[(3S)-3-[(4-fluorophenyl)methyl]-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione
CID 87058183

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[[(1R,5S)-7-methoxy-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]methyl]-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione?
The IUPAC name of 2-[(3S)-3-[[(1R,5S)-7-methoxy-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]methyl]-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione (CID 87058276) is 2-[(3S)-3-[[(1R,5S)-7-methoxy-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]methyl]-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione.
What is the SMILES notation for 2-[(3S)-3-[[(1R,5S)-7-methoxy-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]methyl]-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione?
The canonical SMILES for 2-[(3S)-3-[[(1R,5S)-7-methoxy-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]methyl]-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione is COC1C[C@H]2COC[C@@H](C1)N2C[C@H]1CN(S(=O)(=O)C2=CC=CCC2=S)CCN1c1ccc(C(C)(O)C(F)(F)F)cc1.
What is the InChIKey of 2-[(3S)-3-[[(1R,5S)-7-methoxy-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]methyl]-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione?
The InChIKey is XUYSQJXLZBCOBD-CHUJDFLVSA-N. The full InChI is InChI=1S/C28H36F3N3O5S2/c1-27(35,28(29,30)31)19-7-9-20(10-8-19)33-12-11-32(41(36,37)26-6-4-3-5-25(26)40)15-23(33)16-34-21-13-24(38-2)14-22(34)18-39-17-21/h3-4,6-10,21-24,35H,5,11-18H2,1-2H3/t21-,22+,23-,24?,27?/m1/s1.
What are the key properties of 2-[(3S)-3-[[(1R,5S)-7-methoxy-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]methyl]-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione?
2-[(3S)-3-[[(1R,5S)-7-methoxy-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]methyl]-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione has a molecular weight of 615.74 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[[(1R,5S)-7-methoxy-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]methyl]-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione is sourced from PubChem (CID 87058276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).