2-[(3S)-3-[[(3S)-3-methylmorpholin-4-yl]methyl]-4-[4-(1,1,1-trifluoro-2,3-dihydroxypropan-2-yl)phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione

C25H32F3N3O5S2 — CID 87059040

IUPAC2-[(3S)-3-[[(3S)-3-methylmorpholin-4-yl]methyl]-4-[4-(1,1,1-trifluoro-2,3-dihydroxypropan-2-yl)phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione
SMILESC[C@H]1COCCN1C[C@H]1CN(S(=O)(=O)C2=CC=CCC2=S)CCN1c1ccc(C(O)(CO)C(F)(F)F)cc1
InChIInChI=1S/C25H32F3N3O5S2/c1-18-16-36-13-12-29(18)14-21-15-30(38(34,35)23-5-3-2-4-22(23)37)10-11-31(21)20-8-6-19(7-9-20)24(33,17-32)25(26,27)28/h2-3,5-9,18,21,32-33H,4,10-17H2,1H3/t18-,21-,24?/m0/s1
InChIKeyXMIKGUVTIPVQQZ-BNVZOUMQSA-N
MW575.68 g/mol
LogP2.18
Rot. Bonds7

About 2-[(3S)-3-[[(3S)-3-methylmorpholin-4-yl]methyl]-4-[4-(1,1,1-trifluoro-2,3-dihydroxypropan-2-yl)phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione

2-[(3S)-3-[[(3S)-3-methylmorpholin-4-yl]methyl]-4-[4-(1,1,1-trifluoro-2,3-dihydroxypropan-2-yl)phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione (PubChem CID 87059040) has the molecular formula C25H32F3N3O5S2 and a molecular weight of 575.68 g/mol. Its IUPAC name is 2-[(3S)-3-[[(3S)-3-methylmorpholin-4-yl]methyl]-4-[4-(1,1,1-trifluoro-2,3-dihydroxypropan-2-yl)phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione.

Molecular Properties

Compound Name2-[(3S)-3-[[(3S)-3-methylmorpholin-4-yl]methyl]-4-[4-(1,1,1-trifluoro-2,3-dihydroxypropan-2-yl)phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione
PubChem CID87059040
Molecular FormulaC25H32F3N3O5S2
Molecular Weight575.68 g/mol
Exact Mass575.17
IUPAC Name2-[(3S)-3-[[(3S)-3-methylmorpholin-4-yl]methyl]-4-[4-(1,1,1-trifluoro-2,3-dihydroxypropan-2-yl)phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione
SMILESC[C@H]1COCCN1C[C@H]1CN(S(=O)(=O)C2=CC=CCC2=S)CCN1c1ccc(C(O)(CO)C(F)(F)F)cc1
InChIInChI=1S/C25H32F3N3O5S2/c1-18-16-36-13-12-29(18)14-21-15-30(38(34,35)23-5-3-2-4-22(23)37)10-11-31(21)20-8-6-19(7-9-20)24(33,17-32)25(26,27)28/h2-3,5-9,18,21,32-33H,4,10-17H2,1H3/t18-,21-,24?/m0/s1
InChIKeyXMIKGUVTIPVQQZ-BNVZOUMQSA-N
XLogP2.18
TPSA93.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.68
LogP ≤ 52.18
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-[[(3S)-3-methylmorpholin-4-yl]methyl]-4-[4-(1,1,1-trifluoro-2,3-dihydroxypropan-2-yl)phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione?
The IUPAC name of 2-[(3S)-3-[[(3S)-3-methylmorpholin-4-yl]methyl]-4-[4-(1,1,1-trifluoro-2,3-dihydroxypropan-2-yl)phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione (CID 87059040) is 2-[(3S)-3-[[(3S)-3-methylmorpholin-4-yl]methyl]-4-[4-(1,1,1-trifluoro-2,3-dihydroxypropan-2-yl)phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione.
What is the SMILES notation for 2-[(3S)-3-[[(3S)-3-methylmorpholin-4-yl]methyl]-4-[4-(1,1,1-trifluoro-2,3-dihydroxypropan-2-yl)phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione?
The canonical SMILES for 2-[(3S)-3-[[(3S)-3-methylmorpholin-4-yl]methyl]-4-[4-(1,1,1-trifluoro-2,3-dihydroxypropan-2-yl)phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione is C[C@H]1COCCN1C[C@H]1CN(S(=O)(=O)C2=CC=CCC2=S)CCN1c1ccc(C(O)(CO)C(F)(F)F)cc1.
What is the InChIKey of 2-[(3S)-3-[[(3S)-3-methylmorpholin-4-yl]methyl]-4-[4-(1,1,1-trifluoro-2,3-dihydroxypropan-2-yl)phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione?
The InChIKey is XMIKGUVTIPVQQZ-BNVZOUMQSA-N. The full InChI is InChI=1S/C25H32F3N3O5S2/c1-18-16-36-13-12-29(18)14-21-15-30(38(34,35)23-5-3-2-4-22(23)37)10-11-31(21)20-8-6-19(7-9-20)24(33,17-32)25(26,27)28/h2-3,5-9,18,21,32-33H,4,10-17H2,1H3/t18-,21-,24?/m0/s1.
What are the key properties of 2-[(3S)-3-[[(3S)-3-methylmorpholin-4-yl]methyl]-4-[4-(1,1,1-trifluoro-2,3-dihydroxypropan-2-yl)phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione?
2-[(3S)-3-[[(3S)-3-methylmorpholin-4-yl]methyl]-4-[4-(1,1,1-trifluoro-2,3-dihydroxypropan-2-yl)phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione has a molecular weight of 575.68 g/mol, XLogP of 2.18, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[[(3S)-3-methylmorpholin-4-yl]methyl]-4-[4-(1,1,1-trifluoro-2,3-dihydroxypropan-2-yl)phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione is sourced from PubChem (CID 87059040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).