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

C26H32F3N3O5S2 — CID 88876552

IUPAC2-[(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
SMILESC[C@@](O)(c1ccc(N2CCN(S(=O)(=O)C3=CC=CCC3=S)C[C@@H]2CN2[C@@H]3COC[C@H]2[C@@H](O)C3)cc1)C(F)(F)F
InChIInChI=1S/C26H32F3N3O5S2/c1-25(34,26(27,28)29)17-6-8-18(9-7-17)31-11-10-30(39(35,36)24-5-3-2-4-23(24)38)13-20(31)14-32-19-12-22(33)21(32)16-37-15-19/h2-3,5-9,19-22,33-34H,4,10-16H2,1H3/t19-,20+,21-,22-,25+/m0/s1
InChIKeyIDPSGTYBRIQHBL-NPKKMJAZSA-N
MW587.69 g/mol
LogP2.32
Rot. Bonds6

About 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

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 (PubChem CID 88876552) has the molecular formula C26H32F3N3O5S2 and a molecular weight of 587.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID88876552
Molecular FormulaC26H32F3N3O5S2
Molecular Weight587.69 g/mol
Exact Mass587.17
IUPAC Name2-[(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
SMILESC[C@@](O)(c1ccc(N2CCN(S(=O)(=O)C3=CC=CCC3=S)C[C@@H]2CN2[C@@H]3COC[C@H]2[C@@H](O)C3)cc1)C(F)(F)F
InChIInChI=1S/C26H32F3N3O5S2/c1-25(34,26(27,28)29)17-6-8-18(9-7-17)31-11-10-30(39(35,36)24-5-3-2-4-23(24)38)13-20(31)14-32-19-12-22(33)21(32)16-37-15-19/h2-3,5-9,19-22,33-34H,4,10-16H2,1H3/t19-,20+,21-,22-,25+/m0/s1
InChIKeyIDPSGTYBRIQHBL-NPKKMJAZSA-N
XLogP2.32
TPSA93.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.69
LogP ≤ 52.32
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@](O)(c1ccc(N2CCN(S(=O)(=O)C3=CC=CCC3=S)C[C@@H]2CN2[C@@H]3COC[C@H]2[C@@H](O)C3)cc1)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is IDPSGTYBRIQHBL-NPKKMJAZSA-N. The full InChI is InChI=1S/C26H32F3N3O5S2/c1-25(34,26(27,28)29)17-6-8-18(9-7-17)31-11-10-30(39(35,36)24-5-3-2-4-23(24)38)13-20(31)14-32-19-12-22(33)21(32)16-37-15-19/h2-3,5-9,19-22,33-34H,4,10-16H2,1H3/t19-,20+,21-,22-,25+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 587.69 g/mol, XLogP of 2.32, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 88876552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).