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

C31H36F3N5O5S2 — CID 87058358

IUPAC2-[(3S)-3-[(6-phenylmethoxy-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methyl]-4-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione
SMILESCC(O)(c1cnc(N2CCN(S(=O)(=O)C3=CC=CCC3=S)C[C@@H]2CN2C3COCC2C(OCc2ccccc2)C3)nc1)C(F)(F)F
InChIInChI=1S/C31H36F3N5O5S2/c1-30(40,31(32,33)34)22-14-35-29(36-15-22)38-12-11-37(46(41,42)28-10-6-5-9-27(28)45)16-24(38)17-39-23-13-26(25(39)20-43-19-23)44-18-21-7-3-2-4-8-21/h2-8,10,14-15,23-26,40H,9,11-13,16-20H2,1H3/t23?,24-,25?,26?,30?/m1/s1
InChIKeyOIPMKECCXCUQJO-UYKGGLODSA-N
MW679.79 g/mol
LogP3.34
Rot. Bonds9

About 2-[(3S)-3-[(6-phenylmethoxy-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methyl]-4-[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-phenylmethoxy-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methyl]-4-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione (PubChem CID 87058358) has the molecular formula C31H36F3N5O5S2 and a molecular weight of 679.79 g/mol. Its IUPAC name is 2-[(3S)-3-[(6-phenylmethoxy-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methyl]-4-[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-phenylmethoxy-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methyl]-4-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione
PubChem CID87058358
Molecular FormulaC31H36F3N5O5S2
Molecular Weight679.79 g/mol
Exact Mass679.21
IUPAC Name2-[(3S)-3-[(6-phenylmethoxy-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methyl]-4-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione
SMILESCC(O)(c1cnc(N2CCN(S(=O)(=O)C3=CC=CCC3=S)C[C@@H]2CN2C3COCC2C(OCc2ccccc2)C3)nc1)C(F)(F)F
InChIInChI=1S/C31H36F3N5O5S2/c1-30(40,31(32,33)34)22-14-35-29(36-15-22)38-12-11-37(46(41,42)28-10-6-5-9-27(28)45)16-24(38)17-39-23-13-26(25(39)20-43-19-23)44-18-21-7-3-2-4-8-21/h2-8,10,14-15,23-26,40H,9,11-13,16-20H2,1H3/t23?,24-,25?,26?,30?/m1/s1
InChIKeyOIPMKECCXCUQJO-UYKGGLODSA-N
XLogP3.34
TPSA108.33 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500679.79
LogP ≤ 53.34
H-Bond Donors ≤ 51
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-phenylmethoxy-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methyl]-4-[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-phenylmethoxy-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methyl]-4-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione (CID 87058358) is 2-[(3S)-3-[(6-phenylmethoxy-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methyl]-4-[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-phenylmethoxy-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methyl]-4-[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-phenylmethoxy-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methyl]-4-[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(N2CCN(S(=O)(=O)C3=CC=CCC3=S)C[C@@H]2CN2C3COCC2C(OCc2ccccc2)C3)nc1)C(F)(F)F.
What is the InChIKey of 2-[(3S)-3-[(6-phenylmethoxy-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methyl]-4-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione?
The InChIKey is OIPMKECCXCUQJO-UYKGGLODSA-N. The full InChI is InChI=1S/C31H36F3N5O5S2/c1-30(40,31(32,33)34)22-14-35-29(36-15-22)38-12-11-37(46(41,42)28-10-6-5-9-27(28)45)16-24(38)17-39-23-13-26(25(39)20-43-19-23)44-18-21-7-3-2-4-8-21/h2-8,10,14-15,23-26,40H,9,11-13,16-20H2,1H3/t23?,24-,25?,26?,30?/m1/s1.
What are the key properties of 2-[(3S)-3-[(6-phenylmethoxy-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methyl]-4-[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-phenylmethoxy-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methyl]-4-[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 679.79 g/mol, XLogP of 3.34, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[(6-phenylmethoxy-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methyl]-4-[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 87058358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).