1-[2-methoxy-5-[[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol

C21H32N2O4S — CID 172657582

IUPAC1-[2-methoxy-5-[[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
SMILESCOc1ccc(CN2C[C@H]3CC[C@@H](C2)O3)cc1OCC(O)CN1CCSCC1
InChIInChI=1S/C21H32N2O4S/c1-25-20-5-2-16(11-23-13-18-3-4-19(14-23)27-18)10-21(20)26-15-17(24)12-22-6-8-28-9-7-22/h2,5,10,17-19,24H,3-4,6-9,11-15H2,1H3/t17?,18-,19+
InChIKeyYKIODXANABVDGN-YQQQUEKLSA-N
MW408.56 g/mol
LogP1.85
Rot. Bonds8

About 1-[2-methoxy-5-[[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol

1-[2-methoxy-5-[[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol (PubChem CID 172657582) has the molecular formula C21H32N2O4S and a molecular weight of 408.56 g/mol. Its IUPAC name is 1-[2-methoxy-5-[[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol.

Molecular Properties

Compound Name1-[2-methoxy-5-[[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
PubChem CID172657582
Molecular FormulaC21H32N2O4S
Molecular Weight408.56 g/mol
Exact Mass408.21
IUPAC Name1-[2-methoxy-5-[[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
SMILESCOc1ccc(CN2C[C@H]3CC[C@@H](C2)O3)cc1OCC(O)CN1CCSCC1
InChIInChI=1S/C21H32N2O4S/c1-25-20-5-2-16(11-23-13-18-3-4-19(14-23)27-18)10-21(20)26-15-17(24)12-22-6-8-28-9-7-22/h2,5,10,17-19,24H,3-4,6-9,11-15H2,1H3/t17?,18-,19+
InChIKeyYKIODXANABVDGN-YQQQUEKLSA-N
XLogP1.85
TPSA54.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.56
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[2-methoxy-5-[[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol with MolForge

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Related Compounds

(2S)-1-[2-methoxy-4-(morpholin-4-ylmethyl)phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 97280044
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-[2-methoxy-4-(thiomorpholin-4-ylmethyl)phenoxy]propan-2-ol;dihydrochloride
CID 172910682
(2S)-1-[2-methoxy-4-(1,4-oxazepan-4-ylmethyl)phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 97284756
1-[2-methoxy-4-(1,2-oxazolidin-2-ylmethyl)phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 172659569
1-[[3-[(2R)-2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]-4-methoxyphenyl]methyl]azetidin-3-ol
CID 97272327
(2R)-1-[4-[(cyclohexylamino)methyl]-2-methoxyphenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 25297739
1-[5-(3,6-dihydro-2H-pyridin-1-ylmethyl)-2-methoxyphenoxy]-3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propan-2-ol
CID 175644306
1-[5-[[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-2-methoxyphenoxy]-3-(4,4-difluoropiperidin-1-yl)propan-2-ol
CID 175646314
1-[2-methoxy-4-[[methyl(oxan-4-yl)amino]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 45181608
1-[[3-[(2R)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]-4-methoxyphenyl]methyl]piperidine-4-carboxamide
CID 97278013
1-[(1R,5S)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-3-[2-methoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]propan-2-ol
CID 175642732
1-[2-methoxy-4-[(3-methylbutylamino)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 45238272

Frequently Asked Questions

What is the IUPAC name of 1-[2-methoxy-5-[[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol?
The IUPAC name of 1-[2-methoxy-5-[[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol (CID 172657582) is 1-[2-methoxy-5-[[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol.
What is the SMILES notation for 1-[2-methoxy-5-[[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol?
The canonical SMILES for 1-[2-methoxy-5-[[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol is COc1ccc(CN2C[C@H]3CC[C@@H](C2)O3)cc1OCC(O)CN1CCSCC1.
What is the InChIKey of 1-[2-methoxy-5-[[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol?
The InChIKey is YKIODXANABVDGN-YQQQUEKLSA-N. The full InChI is InChI=1S/C21H32N2O4S/c1-25-20-5-2-16(11-23-13-18-3-4-19(14-23)27-18)10-21(20)26-15-17(24)12-22-6-8-28-9-7-22/h2,5,10,17-19,24H,3-4,6-9,11-15H2,1H3/t17?,18-,19+.
What are the key properties of 1-[2-methoxy-5-[[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol?
1-[2-methoxy-5-[[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol has a molecular weight of 408.56 g/mol, XLogP of 1.85, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methoxy-5-[[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol is sourced from PubChem (CID 172657582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).