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

C20H34N2O3S — CID 97285502

IUPAC(2S)-1-[2-methoxy-4-[[methyl(2-methylpropyl)amino]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
SMILESCOc1cc(CN(C)CC(C)C)ccc1OC[C@@H](O)CN1CCSCC1
InChIInChI=1S/C20H34N2O3S/c1-16(2)12-21(3)13-17-5-6-19(20(11-17)24-4)25-15-18(23)14-22-7-9-26-10-8-22/h5-6,11,16,18,23H,7-10,12-15H2,1-4H3/t18-/m0/s1
InChIKeyTVXLLPZKSCWDAK-SFHVURJKSA-N
MW382.57 g/mol
LogP2.57
Rot. Bonds10

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

(2S)-1-[2-methoxy-4-[[methyl(2-methylpropyl)amino]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol (PubChem CID 97285502) has the molecular formula C20H34N2O3S and a molecular weight of 382.57 g/mol. Its IUPAC name is (2S)-1-[2-methoxy-4-[[methyl(2-methylpropyl)amino]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[2-methoxy-4-[[methyl(2-methylpropyl)amino]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
PubChem CID97285502
Molecular FormulaC20H34N2O3S
Molecular Weight382.57 g/mol
Exact Mass382.23
IUPAC Name(2S)-1-[2-methoxy-4-[[methyl(2-methylpropyl)amino]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
SMILESCOc1cc(CN(C)CC(C)C)ccc1OC[C@@H](O)CN1CCSCC1
InChIInChI=1S/C20H34N2O3S/c1-16(2)12-21(3)13-17-5-6-19(20(11-17)24-4)25-15-18(23)14-22-7-9-26-10-8-22/h5-6,11,16,18,23H,7-10,12-15H2,1-4H3/t18-/m0/s1
InChIKeyTVXLLPZKSCWDAK-SFHVURJKSA-N
XLogP2.57
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.57
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-methoxy-4-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 45212504
1-[2-methoxy-4-[(3-methylbutylamino)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 45238272
1-[2-methoxy-4-[[methyl(oxan-4-yl)amino]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 45181608
(2R)-1-[4-[[2-(dimethylamino)ethylamino]methyl]-2-methoxyphenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 29216360
(2S)-1-[2-methoxy-5-[[methyl(3-methylbutyl)amino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 25456877
(2S)-1-[2-methoxy-4-(morpholin-4-ylmethyl)phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 97280044
1-(azepan-1-yl)-3-[4-[[2-hydroxyethyl(methyl)amino]methyl]-2-methoxyphenoxy]propan-2-ol
CID 72915580
(2R)-1-[4-[[2-(diethylamino)ethyl-methylamino]methyl]-2-methoxyphenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol
CID 30728861
(2R)-1-(azepan-1-yl)-3-[2-methoxy-4-[[methyl(prop-2-enyl)amino]methyl]phenoxy]propan-2-ol
CID 97273699
(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-(1,4-oxazepan-4-ylmethyl)phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 97284756

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-methoxy-4-[[methyl(2-methylpropyl)amino]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol?
The IUPAC name of (2S)-1-[2-methoxy-4-[[methyl(2-methylpropyl)amino]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol (CID 97285502) is (2S)-1-[2-methoxy-4-[[methyl(2-methylpropyl)amino]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol.
What is the SMILES notation for (2S)-1-[2-methoxy-4-[[methyl(2-methylpropyl)amino]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol?
The canonical SMILES for (2S)-1-[2-methoxy-4-[[methyl(2-methylpropyl)amino]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol is COc1cc(CN(C)CC(C)C)ccc1OC[C@@H](O)CN1CCSCC1.
What is the InChIKey of (2S)-1-[2-methoxy-4-[[methyl(2-methylpropyl)amino]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol?
The InChIKey is TVXLLPZKSCWDAK-SFHVURJKSA-N. The full InChI is InChI=1S/C20H34N2O3S/c1-16(2)12-21(3)13-17-5-6-19(20(11-17)24-4)25-15-18(23)14-22-7-9-26-10-8-22/h5-6,11,16,18,23H,7-10,12-15H2,1-4H3/t18-/m0/s1.
What are the key properties of (2S)-1-[2-methoxy-4-[[methyl(2-methylpropyl)amino]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol?
(2S)-1-[2-methoxy-4-[[methyl(2-methylpropyl)amino]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol has a molecular weight of 382.57 g/mol, XLogP of 2.57, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-methoxy-4-[[methyl(2-methylpropyl)amino]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol is sourced from PubChem (CID 97285502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).