1-[2-methoxy-4-[[methyl(oxan-4-yl)amino]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol

C21H34N2O4S — CID 45181608

IUPAC1-[2-methoxy-4-[[methyl(oxan-4-yl)amino]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
SMILESCOc1cc(CN(C)C2CCOCC2)ccc1OCC(O)CN1CCSCC1
InChIInChI=1S/C21H34N2O4S/c1-22(18-5-9-26-10-6-18)14-17-3-4-20(21(13-17)25-2)27-16-19(24)15-23-7-11-28-12-8-23/h3-4,13,18-19,24H,5-12,14-16H2,1-2H3
InChIKeyUMPSDVXWJDTNAU-UHFFFAOYSA-N
MW410.58 g/mol
LogP2.09
Rot. Bonds9

About 1-[2-methoxy-4-[[methyl(oxan-4-yl)amino]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol

1-[2-methoxy-4-[[methyl(oxan-4-yl)amino]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol (PubChem CID 45181608) has the molecular formula C21H34N2O4S and a molecular weight of 410.58 g/mol. Its IUPAC name is 1-[2-methoxy-4-[[methyl(oxan-4-yl)amino]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol.

Molecular Properties

Compound Name1-[2-methoxy-4-[[methyl(oxan-4-yl)amino]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
PubChem CID45181608
Molecular FormulaC21H34N2O4S
Molecular Weight410.58 g/mol
Exact Mass410.22
IUPAC Name1-[2-methoxy-4-[[methyl(oxan-4-yl)amino]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
SMILESCOc1cc(CN(C)C2CCOCC2)ccc1OCC(O)CN1CCSCC1
InChIInChI=1S/C21H34N2O4S/c1-22(18-5-9-26-10-6-18)14-17-3-4-20(21(13-17)25-2)27-16-19(24)15-23-7-11-28-12-8-23/h3-4,13,18-19,24H,5-12,14-16H2,1-2H3
InChIKeyUMPSDVXWJDTNAU-UHFFFAOYSA-N
XLogP2.09
TPSA54.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.58
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[2-methoxy-4-[[methyl(oxan-4-yl)amino]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol with MolForge

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Related Compounds

1-[2-methoxy-5-[[methyl(oxan-4-yl)amino]methyl]phenoxy]-3-(4-methyl-1,4-diazepan-1-yl)propan-2-ol
CID 45213474
1-(2-azaspiro[4.4]nonan-2-yl)-3-[2-methoxy-4-[[methyl(oxan-4-yl)amino]methyl]phenoxy]propan-2-ol
CID 175645803
(2S)-1-[2-methoxy-4-(morpholin-4-ylmethyl)phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 97280044
(2S)-1-[2-methoxy-4-[[methyl(2-methylpropyl)amino]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 97285502
1-[2-methoxy-4-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 45212504
(2S)-1-[2-methoxy-4-(1,4-oxazepan-4-ylmethyl)phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 97284756
(2R)-1-[2-methoxy-4-[[methyl(thian-4-yl)amino]methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
CID 97281245
(2S)-1-[4-[[cyclopentylmethyl(methyl)amino]methyl]-2-methoxyphenoxy]-3-morpholin-4-ylpropan-2-ol
CID 97269233
1-[4-[[cyclobutylmethyl(methyl)amino]methyl]-2-methoxyphenoxy]-3-morpholin-4-ylpropan-2-ol
CID 72928593
(2R)-1-[4-[(cyclohexylamino)methyl]-2-methoxyphenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 25297739
1-[2-methoxy-4-(1,2-oxazolidin-2-ylmethyl)phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 172659569
(2S)-1-[2-methoxy-4-[(3-morpholin-4-ylpropylamino)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 29024130

Frequently Asked Questions

What is the IUPAC name of 1-[2-methoxy-4-[[methyl(oxan-4-yl)amino]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol?
The IUPAC name of 1-[2-methoxy-4-[[methyl(oxan-4-yl)amino]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol (CID 45181608) is 1-[2-methoxy-4-[[methyl(oxan-4-yl)amino]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol.
What is the SMILES notation for 1-[2-methoxy-4-[[methyl(oxan-4-yl)amino]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol?
The canonical SMILES for 1-[2-methoxy-4-[[methyl(oxan-4-yl)amino]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol is COc1cc(CN(C)C2CCOCC2)ccc1OCC(O)CN1CCSCC1.
What is the InChIKey of 1-[2-methoxy-4-[[methyl(oxan-4-yl)amino]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol?
The InChIKey is UMPSDVXWJDTNAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O4S/c1-22(18-5-9-26-10-6-18)14-17-3-4-20(21(13-17)25-2)27-16-19(24)15-23-7-11-28-12-8-23/h3-4,13,18-19,24H,5-12,14-16H2,1-2H3.
What are the key properties of 1-[2-methoxy-4-[[methyl(oxan-4-yl)amino]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol?
1-[2-methoxy-4-[[methyl(oxan-4-yl)amino]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol has a molecular weight of 410.58 g/mol, XLogP of 2.09, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methoxy-4-[[methyl(oxan-4-yl)amino]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol is sourced from PubChem (CID 45181608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).