(2R)-1-[2-methoxy-4-[[methyl(thian-4-yl)amino]methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol

C21H36N2O3S — CID 97281245

IUPAC(2R)-1-[2-methoxy-4-[[methyl(thian-4-yl)amino]methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
SMILESCOc1cc(CN(C)C2CCSCC2)ccc1OC[C@H](O)CN(C)C(C)C
InChIInChI=1S/C21H36N2O3S/c1-16(2)22(3)14-19(24)15-26-20-7-6-17(12-21(20)25-5)13-23(4)18-8-10-27-11-9-18/h6-7,12,16,18-19,24H,8-11,13-15H2,1-5H3/t19-/m1/s1
InChIKeySZLSEUMAEQQLFG-LJQANCHMSA-N
MW396.60 g/mol
LogP3.10
Rot. Bonds10

About (2R)-1-[2-methoxy-4-[[methyl(thian-4-yl)amino]methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol

(2R)-1-[2-methoxy-4-[[methyl(thian-4-yl)amino]methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol (PubChem CID 97281245) has the molecular formula C21H36N2O3S and a molecular weight of 396.60 g/mol. Its IUPAC name is (2R)-1-[2-methoxy-4-[[methyl(thian-4-yl)amino]methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[2-methoxy-4-[[methyl(thian-4-yl)amino]methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
PubChem CID97281245
Molecular FormulaC21H36N2O3S
Molecular Weight396.60 g/mol
Exact Mass396.24
IUPAC Name(2R)-1-[2-methoxy-4-[[methyl(thian-4-yl)amino]methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
SMILESCOc1cc(CN(C)C2CCSCC2)ccc1OC[C@H](O)CN(C)C(C)C
InChIInChI=1S/C21H36N2O3S/c1-16(2)22(3)14-19(24)15-26-20-7-6-17(12-21(20)25-5)13-23(4)18-8-10-27-11-9-18/h6-7,12,16,18-19,24H,8-11,13-15H2,1-5H3/t19-/m1/s1
InChIKeySZLSEUMAEQQLFG-LJQANCHMSA-N
XLogP3.10
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.60
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R)-1-[2-methoxy-4-[[methyl(thian-4-yl)amino]methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol with MolForge

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Related Compounds

1-[2-methoxy-4-[[methyl(oxan-4-yl)amino]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 45181608
1-[4-[[3-(dimethylamino)propyl-methylamino]methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
CID 45234175
1-[cyclohexyl(methyl)amino]-3-[4-[(dimethylamino)methyl]-2-methoxyphenoxy]propan-2-ol
CID 45251859
(2S)-1-[4-[[(3-cyclopropyl-1H-pyrazol-5-yl)methyl-methylamino]methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
CID 42596152
(2S)-1-[2-methoxy-4-[[methyl(2-methylpropyl)amino]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 97285502
1-[cyclohexyl(methyl)amino]-3-[2-methoxy-4-[[methyl(3-methylbutyl)amino]methyl]phenoxy]propan-2-ol
CID 45252406
(2S)-1-[4-(butylaminomethyl)-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
CID 25382567
(2R)-1-[5-[(4-ethylpiperazin-1-yl)methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
CID 97273502
(2S)-1-[4-[(4,4-difluoropiperidin-1-yl)methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
CID 97272583
(2R)-1-[cyclohexyl(methyl)amino]-3-[4-[[3-(dimethylamino)propyl-methylamino]methyl]-2-methoxyphenoxy]propan-2-ol
CID 42121468
1-[cyclohexyl(methyl)amino]-3-[2-methoxy-4-[[2-methoxyethyl(methyl)amino]methyl]phenoxy]propan-2-ol
CID 45176941
(2R)-1-[2-methoxy-4-[(2-methylsulfanylethylamino)methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
CID 42527413

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-methoxy-4-[[methyl(thian-4-yl)amino]methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol?
The IUPAC name of (2R)-1-[2-methoxy-4-[[methyl(thian-4-yl)amino]methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol (CID 97281245) is (2R)-1-[2-methoxy-4-[[methyl(thian-4-yl)amino]methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol.
What is the SMILES notation for (2R)-1-[2-methoxy-4-[[methyl(thian-4-yl)amino]methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol?
The canonical SMILES for (2R)-1-[2-methoxy-4-[[methyl(thian-4-yl)amino]methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol is COc1cc(CN(C)C2CCSCC2)ccc1OC[C@H](O)CN(C)C(C)C.
What is the InChIKey of (2R)-1-[2-methoxy-4-[[methyl(thian-4-yl)amino]methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol?
The InChIKey is SZLSEUMAEQQLFG-LJQANCHMSA-N. The full InChI is InChI=1S/C21H36N2O3S/c1-16(2)22(3)14-19(24)15-26-20-7-6-17(12-21(20)25-5)13-23(4)18-8-10-27-11-9-18/h6-7,12,16,18-19,24H,8-11,13-15H2,1-5H3/t19-/m1/s1.
What are the key properties of (2R)-1-[2-methoxy-4-[[methyl(thian-4-yl)amino]methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol?
(2R)-1-[2-methoxy-4-[[methyl(thian-4-yl)amino]methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol has a molecular weight of 396.60 g/mol, XLogP of 3.10, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[2-methoxy-4-[[methyl(thian-4-yl)amino]methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol is sourced from PubChem (CID 97281245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).