(5S)-9-[[(2S)-1-(4-hydroxyphenyl)-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol

C22H29N3O5S2 — CID 66583031

IUPAC(5S)-9-[[(2S)-1-(4-hydroxyphenyl)-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
SMILESO=S(=O)(c1cccs1)N1CCN(c2ccc(O)cc2)[C@@H](CN2C3COC[C@@H]2CC(O)C3)C1
InChIInChI=1S/C22H29N3O5S2/c26-20-5-3-16(4-6-20)24-8-7-23(32(28,29)22-2-1-9-31-22)12-19(24)13-25-17-10-21(27)11-18(25)15-30-14-17/h1-6,9,17-19,21,26-27H,7-8,10-15H2/t17-,18?,19+,21?/m0/s1
InChIKeyDRDUBGLAIZHKFZ-VWMQHHCSSA-N
MW479.62 g/mol
LogP1.56
Rot. Bonds5

About (5S)-9-[[(2S)-1-(4-hydroxyphenyl)-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol

(5S)-9-[[(2S)-1-(4-hydroxyphenyl)-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol (PubChem CID 66583031) has the molecular formula C22H29N3O5S2 and a molecular weight of 479.62 g/mol. Its IUPAC name is (5S)-9-[[(2S)-1-(4-hydroxyphenyl)-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol.

Molecular Properties

Compound Name(5S)-9-[[(2S)-1-(4-hydroxyphenyl)-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
PubChem CID66583031
Molecular FormulaC22H29N3O5S2
Molecular Weight479.62 g/mol
Exact Mass479.15
IUPAC Name(5S)-9-[[(2S)-1-(4-hydroxyphenyl)-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
SMILESO=S(=O)(c1cccs1)N1CCN(c2ccc(O)cc2)[C@@H](CN2C3COC[C@@H]2CC(O)C3)C1
InChIInChI=1S/C22H29N3O5S2/c26-20-5-3-16(4-6-20)24-8-7-23(32(28,29)22-2-1-9-31-22)12-19(24)13-25-17-10-21(27)11-18(25)15-30-14-17/h1-6,9,17-19,21,26-27H,7-8,10-15H2/t17-,18?,19+,21?/m0/s1
InChIKeyDRDUBGLAIZHKFZ-VWMQHHCSSA-N
XLogP1.56
TPSA93.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.62
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (5S)-9-[[(2S)-1-(4-hydroxyphenyl)-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol with MolForge

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Related Compounds

(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
(1R,5S)-9-[[(2S)-4-(2,3-dihydrothiophen-2-ylsulfonyl)-1-(4-hydroxyphenyl)piperazin-2-yl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 88878868
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
(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
4-[(2R)-2-(2-methylpropyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenol
CID 66582678
4-[(2S)-2-[[(2S)-2-(hydroxymethyl)morpholin-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenol
CID 66582683
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
N-[[(2S)-1-(4-hydroxyphenyl)-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-propan-2-ylacetamide
CID 66583119
(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
4-[[(2S)-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]phenol
CID 87058766
(2R)-2-[4-[(2S)-2-[(2,6-dimethylpiperidin-1-yl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
CID 66583400
2-[4-[2-[[3-(hydroxymethyl)morpholin-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 70659403

Frequently Asked Questions

What is the IUPAC name of (5S)-9-[[(2S)-1-(4-hydroxyphenyl)-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol?
The IUPAC name of (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) is (5S)-9-[[(2S)-1-(4-hydroxyphenyl)-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol.
What is the SMILES notation for (5S)-9-[[(2S)-1-(4-hydroxyphenyl)-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol?
The canonical SMILES for (5S)-9-[[(2S)-1-(4-hydroxyphenyl)-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol is O=S(=O)(c1cccs1)N1CCN(c2ccc(O)cc2)[C@@H](CN2C3COC[C@@H]2CC(O)C3)C1.
What is the InChIKey of (5S)-9-[[(2S)-1-(4-hydroxyphenyl)-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol?
The InChIKey is DRDUBGLAIZHKFZ-VWMQHHCSSA-N. The full InChI is InChI=1S/C22H29N3O5S2/c26-20-5-3-16(4-6-20)24-8-7-23(32(28,29)22-2-1-9-31-22)12-19(24)13-25-17-10-21(27)11-18(25)15-30-14-17/h1-6,9,17-19,21,26-27H,7-8,10-15H2/t17-,18?,19+,21?/m0/s1.
What are the key properties of (5S)-9-[[(2S)-1-(4-hydroxyphenyl)-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol?
(5S)-9-[[(2S)-1-(4-hydroxyphenyl)-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol has a molecular weight of 479.62 g/mol, XLogP of 1.56, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-9-[[(2S)-1-(4-hydroxyphenyl)-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol is sourced from PubChem (CID 66583031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).