2-[(3S)-3-[(6-hydroxy-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methyl]-3-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione

C24H30F3N5O5S2 — CID 87058418

IUPAC2-[(3S)-3-[(6-hydroxy-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methyl]-3-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione
SMILESCC(O)(c1cnc([C@]2(CN3C4COCC3C(O)C4)CN(S(=O)(=O)C3=CC=CCC3=S)CCN2)nc1)C(F)(F)F
InChIInChI=1S/C24H30F3N5O5S2/c1-22(34,24(25,26)27)15-9-28-21(29-10-15)23(14-32-16-8-18(33)17(32)12-37-11-16)13-31(7-6-30-23)39(35,36)20-5-3-2-4-19(20)38/h2-3,5,9-10,16-18,30,33-34H,4,6-8,11-14H2,1H3/t16?,17?,18?,22?,23-/m1/s1
InChIKeyNTNXWKKXEJNNNE-HRGVQVDPSA-N
MW589.66 g/mol
LogP0.72
Rot. Bonds6

About 2-[(3S)-3-[(6-hydroxy-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methyl]-3-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione

2-[(3S)-3-[(6-hydroxy-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methyl]-3-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione (PubChem CID 87058418) has the molecular formula C24H30F3N5O5S2 and a molecular weight of 589.66 g/mol. Its IUPAC name is 2-[(3S)-3-[(6-hydroxy-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methyl]-3-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione.

Molecular Properties

Compound Name2-[(3S)-3-[(6-hydroxy-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methyl]-3-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione
PubChem CID87058418
Molecular FormulaC24H30F3N5O5S2
Molecular Weight589.66 g/mol
Exact Mass589.16
IUPAC Name2-[(3S)-3-[(6-hydroxy-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methyl]-3-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione
SMILESCC(O)(c1cnc([C@]2(CN3C4COCC3C(O)C4)CN(S(=O)(=O)C3=CC=CCC3=S)CCN2)nc1)C(F)(F)F
InChIInChI=1S/C24H30F3N5O5S2/c1-22(34,24(25,26)27)15-9-28-21(29-10-15)23(14-32-16-8-18(33)17(32)12-37-11-16)13-31(7-6-30-23)39(35,36)20-5-3-2-4-19(20)38/h2-3,5,9-10,16-18,30,33-34H,4,6-8,11-14H2,1H3/t16?,17?,18?,22?,23-/m1/s1
InChIKeyNTNXWKKXEJNNNE-HRGVQVDPSA-N
XLogP0.72
TPSA128.12 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.66
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'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-[(6-hydroxy-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methyl]-3-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione?
The IUPAC name of 2-[(3S)-3-[(6-hydroxy-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methyl]-3-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione (CID 87058418) is 2-[(3S)-3-[(6-hydroxy-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methyl]-3-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione.
What is the SMILES notation for 2-[(3S)-3-[(6-hydroxy-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methyl]-3-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione?
The canonical SMILES for 2-[(3S)-3-[(6-hydroxy-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methyl]-3-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione is CC(O)(c1cnc([C@]2(CN3C4COCC3C(O)C4)CN(S(=O)(=O)C3=CC=CCC3=S)CCN2)nc1)C(F)(F)F.
What is the InChIKey of 2-[(3S)-3-[(6-hydroxy-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methyl]-3-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione?
The InChIKey is NTNXWKKXEJNNNE-HRGVQVDPSA-N. The full InChI is InChI=1S/C24H30F3N5O5S2/c1-22(34,24(25,26)27)15-9-28-21(29-10-15)23(14-32-16-8-18(33)17(32)12-37-11-16)13-31(7-6-30-23)39(35,36)20-5-3-2-4-19(20)38/h2-3,5,9-10,16-18,30,33-34H,4,6-8,11-14H2,1H3/t16?,17?,18?,22?,23-/m1/s1.
What are the key properties of 2-[(3S)-3-[(6-hydroxy-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methyl]-3-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione?
2-[(3S)-3-[(6-hydroxy-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methyl]-3-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione has a molecular weight of 589.66 g/mol, XLogP of 0.72, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[(6-hydroxy-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methyl]-3-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione is sourced from PubChem (CID 87058418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).