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

C23H39N3O3S — CID 45212504

IUPAC1-[2-methoxy-4-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
SMILESCOc1cc(CN(C)CC2CCN(C)CC2)ccc1OCC(O)CN1CCSCC1
InChIInChI=1S/C23H39N3O3S/c1-24-8-6-19(7-9-24)15-25(2)16-20-4-5-22(23(14-20)28-3)29-18-21(27)17-26-10-12-30-13-11-26/h4-5,14,19,21,27H,6-13,15-18H2,1-3H3
InChIKeyRZHMBYXWBOOYMX-UHFFFAOYSA-N
MW437.65 g/mol
LogP2.26
Rot. Bonds10

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

1-[2-methoxy-4-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol (PubChem CID 45212504) has the molecular formula C23H39N3O3S and a molecular weight of 437.65 g/mol. Its IUPAC name is 1-[2-methoxy-4-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol.

Molecular Properties

Compound Name1-[2-methoxy-4-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
PubChem CID45212504
Molecular FormulaC23H39N3O3S
Molecular Weight437.65 g/mol
Exact Mass437.27
IUPAC Name1-[2-methoxy-4-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
SMILESCOc1cc(CN(C)CC2CCN(C)CC2)ccc1OCC(O)CN1CCSCC1
InChIInChI=1S/C23H39N3O3S/c1-24-8-6-19(7-9-24)15-25(2)16-20-4-5-22(23(14-20)28-3)29-18-21(27)17-26-10-12-30-13-11-26/h4-5,14,19,21,27H,6-13,15-18H2,1-3H3
InChIKeyRZHMBYXWBOOYMX-UHFFFAOYSA-N
XLogP2.26
TPSA48.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.65
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

(2S)-1-[2-methoxy-4-[[methyl(2-methylpropyl)amino]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 97285502
(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
1-[2-methoxy-4-[[methyl(oxan-4-yl)amino]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 45181608
(2R)-1-[4-[(cyclohexylamino)methyl]-2-methoxyphenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 25297739
1-[2-methoxy-4-[[(1-methylpiperidin-4-yl)methylamino]methyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 45201700
(2S)-1-[4-[[cyclopropylmethyl(methyl)amino]methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 97274554
(2R)-1-[4-[[cyclopropylmethyl(methyl)amino]methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 97274555
(2R)-1-[4-[[2-(dimethylamino)ethylamino]methyl]-2-methoxyphenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 29216360
1-[5-[[benzyl(methyl)amino]methyl]-2-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 45240464
1-(azepan-1-yl)-3-[4-[[2-hydroxyethyl(methyl)amino]methyl]-2-methoxyphenoxy]propan-2-ol
CID 72915580
(2S)-1-[2-methoxy-4-(morpholin-4-ylmethyl)phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 97280044

Frequently Asked Questions

What is the IUPAC name of 1-[2-methoxy-4-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol?
The IUPAC name of 1-[2-methoxy-4-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol (CID 45212504) is 1-[2-methoxy-4-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol.
What is the SMILES notation for 1-[2-methoxy-4-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol?
The canonical SMILES for 1-[2-methoxy-4-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol is COc1cc(CN(C)CC2CCN(C)CC2)ccc1OCC(O)CN1CCSCC1.
What is the InChIKey of 1-[2-methoxy-4-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol?
The InChIKey is RZHMBYXWBOOYMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N3O3S/c1-24-8-6-19(7-9-24)15-25(2)16-20-4-5-22(23(14-20)28-3)29-18-21(27)17-26-10-12-30-13-11-26/h4-5,14,19,21,27H,6-13,15-18H2,1-3H3.
What are the key properties of 1-[2-methoxy-4-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol?
1-[2-methoxy-4-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol has a molecular weight of 437.65 g/mol, XLogP of 2.26, 10 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-[(1-methylpiperidin-4-yl)methyl]amino]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol is sourced from PubChem (CID 45212504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).