(1S,5S,6S)-8-[[(2S)-1-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-3-oxa-8-azabicyclo[3.2.1]octan-6-ol;(1R,5R,6R)-8-[[(2S)-1-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-3-oxa-8-azabicyclo[3.2.1]octan-6-ol

C44H62N10O10S4 — CID 159621765

IUPAC(1S,5S,6S)-8-[[(2S)-1-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-3-oxa-8-azabicyclo[3.2.1]octan-6-ol;(1R,5R,6R)-8-[[(2S)-1-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-3-oxa-8-azabicyclo[3.2.1]octan-6-ol
SMILESCC(C)(O)c1cnc(N2CCN(S(=O)(=O)c3cccs3)C[C@@H]2CN2[C@@H]3COC[C@H]2[C@@H](O)C3)nc1.CC(C)(O)c1cnc(N2CCN(S(=O)(=O)c3cccs3)C[C@@H]2CN2[C@H]3COC[C@@H]2[C@H](O)C3)nc1
InChIInChI=1S/2C22H31N5O5S2/c2*1-22(2,29)15-9-23-21(24-10-15)26-6-5-25(34(30,31)20-4-3-7-33-20)11-17(26)12-27-16-8-19(28)18(27)14-32-13-16/h2*3-4,7,9-10,16-19,28-29H,5-6,8,11-14H2,1-2H3/t16-,17+,18-,19-;16-,17-,18-,19-/m01/s1
InChIKeyMNZCLENFMCPAJA-NUCOXPMGSA-N
MW1019.31 g/mol
LogP0.96
Rot. Bonds12

About (1S,5S,6S)-8-[[(2S)-1-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-3-oxa-8-azabicyclo[3.2.1]octan-6-ol;(1R,5R,6R)-8-[[(2S)-1-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-3-oxa-8-azabicyclo[3.2.1]octan-6-ol

(1S,5S,6S)-8-[[(2S)-1-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-3-oxa-8-azabicyclo[3.2.1]octan-6-ol;(1R,5R,6R)-8-[[(2S)-1-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-3-oxa-8-azabicyclo[3.2.1]octan-6-ol (PubChem CID 159621765) has the molecular formula C44H62N10O10S4 and a molecular weight of 1019.31 g/mol. Its IUPAC name is (1S,5S,6S)-8-[[(2S)-1-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-3-oxa-8-azabicyclo[3.2.1]octan-6-ol;(1R,5R,6R)-8-[[(2S)-1-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-3-oxa-8-azabicyclo[3.2.1]octan-6-ol.

Molecular Properties

Compound Name(1S,5S,6S)-8-[[(2S)-1-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-3-oxa-8-azabicyclo[3.2.1]octan-6-ol;(1R,5R,6R)-8-[[(2S)-1-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-3-oxa-8-azabicyclo[3.2.1]octan-6-ol
PubChem CID159621765
Molecular FormulaC44H62N10O10S4
Molecular Weight1019.31 g/mol
Exact Mass1018.35
IUPAC Name(1S,5S,6S)-8-[[(2S)-1-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-3-oxa-8-azabicyclo[3.2.1]octan-6-ol;(1R,5R,6R)-8-[[(2S)-1-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-3-oxa-8-azabicyclo[3.2.1]octan-6-ol
SMILESCC(C)(O)c1cnc(N2CCN(S(=O)(=O)c3cccs3)C[C@@H]2CN2[C@@H]3COC[C@H]2[C@@H](O)C3)nc1.CC(C)(O)c1cnc(N2CCN(S(=O)(=O)c3cccs3)C[C@@H]2CN2[C@H]3COC[C@@H]2[C@H](O)C3)nc1
InChIInChI=1S/2C22H31N5O5S2/c2*1-22(2,29)15-9-23-21(24-10-15)26-6-5-25(34(30,31)20-4-3-7-33-20)11-17(26)12-27-16-8-19(28)18(27)14-32-13-16/h2*3-4,7,9-10,16-19,28-29H,5-6,8,11-14H2,1-2H3/t16-,17+,18-,19-;16-,17-,18-,19-/m01/s1
InChIKeyMNZCLENFMCPAJA-NUCOXPMGSA-N
XLogP0.96
TPSA238.66 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds12
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001019.31
LogP ≤ 50.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Analyze (1S,5S,6S)-8-[[(2S)-1-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-3-oxa-8-azabicyclo[3.2.1]octan-6-ol;(1R,5R,6R)-8-[[(2S)-1-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-3-oxa-8-azabicyclo[3.2.1]octan-6-ol with MolForge

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Related Compounds

(1R,5S)-9-[[(2S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-7-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 70659349
(5S)-9-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 66582931
2-[2-[(2S)-2-[(3-ethylmorpholin-4-yl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]pyrimidin-5-yl]-1,1,1-trifluoropropan-2-ol
CID 56932572
2-[2-[(2R)-2-prop-1-ynyl-4-thiophen-2-ylsulfonylpiperazin-1-yl]pyrimidin-5-yl]propan-2-ol
CID 70659774
9-[[4-thiophen-2-ylsulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-one
CID 77148332
(5S)-9-[[(2S)-1-(4-hydroxyphenyl)-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 66583031
2-[4-[2-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-ylmethyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
CID 77148383
2-[4-[2-[[3-(hydroxymethyl)morpholin-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 70659403
9-[[4-(5-aminothiophen-2-yl)sulfonyl-1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-2-yl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 123510930
(1R,5R,6S)-8-[[(2S)-4-(2-sulfanylphenyl)sulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]-3-oxa-8-azabicyclo[3.2.1]octan-6-ol
CID 123190602
8-[[(2S)-4-(2-sulfanylphenyl)sulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]-3-oxa-8-azabicyclo[3.2.1]octan-6-ol
CID 140593157
1,1,1-trifluoro-2-[2-[(2S)-2-prop-1-ynyl-4-thiophen-2-ylsulfonylpiperazin-1-yl]pyrimidin-5-yl]propan-2-ol
CID 66582700

Frequently Asked Questions

What is the IUPAC name of (1S,5S,6S)-8-[[(2S)-1-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-3-oxa-8-azabicyclo[3.2.1]octan-6-ol;(1R,5R,6R)-8-[[(2S)-1-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-3-oxa-8-azabicyclo[3.2.1]octan-6-ol?
The IUPAC name of (1S,5S,6S)-8-[[(2S)-1-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-3-oxa-8-azabicyclo[3.2.1]octan-6-ol;(1R,5R,6R)-8-[[(2S)-1-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-3-oxa-8-azabicyclo[3.2.1]octan-6-ol (CID 159621765) is (1S,5S,6S)-8-[[(2S)-1-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-3-oxa-8-azabicyclo[3.2.1]octan-6-ol;(1R,5R,6R)-8-[[(2S)-1-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-3-oxa-8-azabicyclo[3.2.1]octan-6-ol.
What is the SMILES notation for (1S,5S,6S)-8-[[(2S)-1-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-3-oxa-8-azabicyclo[3.2.1]octan-6-ol;(1R,5R,6R)-8-[[(2S)-1-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-3-oxa-8-azabicyclo[3.2.1]octan-6-ol?
The canonical SMILES for (1S,5S,6S)-8-[[(2S)-1-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-3-oxa-8-azabicyclo[3.2.1]octan-6-ol;(1R,5R,6R)-8-[[(2S)-1-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-3-oxa-8-azabicyclo[3.2.1]octan-6-ol is CC(C)(O)c1cnc(N2CCN(S(=O)(=O)c3cccs3)C[C@@H]2CN2[C@@H]3COC[C@H]2[C@@H](O)C3)nc1.CC(C)(O)c1cnc(N2CCN(S(=O)(=O)c3cccs3)C[C@@H]2CN2[C@H]3COC[C@@H]2[C@H](O)C3)nc1.
What is the InChIKey of (1S,5S,6S)-8-[[(2S)-1-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-3-oxa-8-azabicyclo[3.2.1]octan-6-ol;(1R,5R,6R)-8-[[(2S)-1-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-3-oxa-8-azabicyclo[3.2.1]octan-6-ol?
The InChIKey is MNZCLENFMCPAJA-NUCOXPMGSA-N. The full InChI is InChI=1S/2C22H31N5O5S2/c2*1-22(2,29)15-9-23-21(24-10-15)26-6-5-25(34(30,31)20-4-3-7-33-20)11-17(26)12-27-16-8-19(28)18(27)14-32-13-16/h2*3-4,7,9-10,16-19,28-29H,5-6,8,11-14H2,1-2H3/t16-,17+,18-,19-;16-,17-,18-,19-/m01/s1.
What are the key properties of (1S,5S,6S)-8-[[(2S)-1-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-3-oxa-8-azabicyclo[3.2.1]octan-6-ol;(1R,5R,6R)-8-[[(2S)-1-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-3-oxa-8-azabicyclo[3.2.1]octan-6-ol?
(1S,5S,6S)-8-[[(2S)-1-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-3-oxa-8-azabicyclo[3.2.1]octan-6-ol;(1R,5R,6R)-8-[[(2S)-1-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-3-oxa-8-azabicyclo[3.2.1]octan-6-ol has a molecular weight of 1019.31 g/mol, XLogP of 0.96, 12 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6S)-8-[[(2S)-1-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-3-oxa-8-azabicyclo[3.2.1]octan-6-ol;(1R,5R,6R)-8-[[(2S)-1-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-3-oxa-8-azabicyclo[3.2.1]octan-6-ol is sourced from PubChem (CID 159621765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).