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

C24H27F6N5O5S2 — CID 87058136

IUPAC2-[(3S)-4-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]-3-[(6-hydroxy-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione
SMILESO=S(=O)(C1=CC=CCC1=S)N1CCN(c2ncc(C(O)(C(F)(F)F)C(F)(F)F)cn2)[C@@H](CN2C3COCC2C(O)C3)C1
InChIInChI=1S/C24H27F6N5O5S2/c25-23(26,27)22(37,24(28,29)30)14-8-31-21(32-9-14)34-6-5-33(42(38,39)20-4-2-1-3-19(20)41)10-16(34)11-35-15-7-18(36)17(35)13-40-12-15/h1-2,4,8-9,15-18,36-37H,3,5-7,10-13H2/t15?,16-,17?,18?/m1/s1
InChIKeyBEMUJMIGUDQQFO-JYJOREJMSA-N
MW643.63 g/mol
LogP1.66
Rot. Bonds6

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

2-[(3S)-4-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]-3-[(6-hydroxy-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione (PubChem CID 87058136) has the molecular formula C24H27F6N5O5S2 and a molecular weight of 643.63 g/mol. Its IUPAC name is 2-[(3S)-4-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]-3-[(6-hydroxy-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione.

Molecular Properties

Compound Name2-[(3S)-4-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]-3-[(6-hydroxy-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione
PubChem CID87058136
Molecular FormulaC24H27F6N5O5S2
Molecular Weight643.63 g/mol
Exact Mass643.14
IUPAC Name2-[(3S)-4-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]-3-[(6-hydroxy-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione
SMILESO=S(=O)(C1=CC=CCC1=S)N1CCN(c2ncc(C(O)(C(F)(F)F)C(F)(F)F)cn2)[C@@H](CN2C3COCC2C(O)C3)C1
InChIInChI=1S/C24H27F6N5O5S2/c25-23(26,27)22(37,24(28,29)30)14-8-31-21(32-9-14)34-6-5-33(42(38,39)20-4-2-1-3-19(20)41)10-16(34)11-35-15-7-18(36)17(35)13-40-12-15/h1-2,4,8-9,15-18,36-37H,3,5-7,10-13H2/t15?,16-,17?,18?/m1/s1
InChIKeyBEMUJMIGUDQQFO-JYJOREJMSA-N
XLogP1.66
TPSA119.33 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.63
LogP ≤ 51.66
H-Bond Donors ≤ 52
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)-4-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]-3-[(6-hydroxy-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione?
The IUPAC name of 2-[(3S)-4-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]-3-[(6-hydroxy-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione (CID 87058136) is 2-[(3S)-4-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]-3-[(6-hydroxy-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione.
What is the SMILES notation for 2-[(3S)-4-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]-3-[(6-hydroxy-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione?
The canonical SMILES for 2-[(3S)-4-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]-3-[(6-hydroxy-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione is O=S(=O)(C1=CC=CCC1=S)N1CCN(c2ncc(C(O)(C(F)(F)F)C(F)(F)F)cn2)[C@@H](CN2C3COCC2C(O)C3)C1.
What is the InChIKey of 2-[(3S)-4-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]-3-[(6-hydroxy-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione?
The InChIKey is BEMUJMIGUDQQFO-JYJOREJMSA-N. The full InChI is InChI=1S/C24H27F6N5O5S2/c25-23(26,27)22(37,24(28,29)30)14-8-31-21(32-9-14)34-6-5-33(42(38,39)20-4-2-1-3-19(20)41)10-16(34)11-35-15-7-18(36)17(35)13-40-12-15/h1-2,4,8-9,15-18,36-37H,3,5-7,10-13H2/t15?,16-,17?,18?/m1/s1.
What are the key properties of 2-[(3S)-4-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]-3-[(6-hydroxy-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione?
2-[(3S)-4-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]-3-[(6-hydroxy-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione has a molecular weight of 643.63 g/mol, XLogP of 1.66, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-4-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]-3-[(6-hydroxy-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione is sourced from PubChem (CID 87058136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).