1-[(2S)-2-hydroxy-3-[2-methoxy-4-[[(3-methylsulfanylphenyl)methylamino]methyl]phenoxy]propyl]piperidin-4-ol

C24H34N2O4S — CID 42212119

IUPAC1-[(2S)-2-hydroxy-3-[2-methoxy-4-[[(3-methylsulfanylphenyl)methylamino]methyl]phenoxy]propyl]piperidin-4-ol
SMILESCOc1cc(CNCc2cccc(SC)c2)ccc1OC[C@@H](O)CN1CCC(O)CC1
InChIInChI=1S/C24H34N2O4S/c1-29-24-13-19(15-25-14-18-4-3-5-22(12-18)31-2)6-7-23(24)30-17-21(28)16-26-10-8-20(27)9-11-26/h3-7,12-13,20-21,25,27-28H,8-11,14-17H2,1-2H3/t21-/m0/s1
InChIKeyFDCCCVIBTBVNNZ-NRFANRHFSA-N
MW446.61 g/mol
LogP2.90
Rot. Bonds11

About 1-[(2S)-2-hydroxy-3-[2-methoxy-4-[[(3-methylsulfanylphenyl)methylamino]methyl]phenoxy]propyl]piperidin-4-ol

1-[(2S)-2-hydroxy-3-[2-methoxy-4-[[(3-methylsulfanylphenyl)methylamino]methyl]phenoxy]propyl]piperidin-4-ol (PubChem CID 42212119) has the molecular formula C24H34N2O4S and a molecular weight of 446.61 g/mol. Its IUPAC name is 1-[(2S)-2-hydroxy-3-[2-methoxy-4-[[(3-methylsulfanylphenyl)methylamino]methyl]phenoxy]propyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[(2S)-2-hydroxy-3-[2-methoxy-4-[[(3-methylsulfanylphenyl)methylamino]methyl]phenoxy]propyl]piperidin-4-ol
PubChem CID42212119
Molecular FormulaC24H34N2O4S
Molecular Weight446.61 g/mol
Exact Mass446.22
IUPAC Name1-[(2S)-2-hydroxy-3-[2-methoxy-4-[[(3-methylsulfanylphenyl)methylamino]methyl]phenoxy]propyl]piperidin-4-ol
SMILESCOc1cc(CNCc2cccc(SC)c2)ccc1OC[C@@H](O)CN1CCC(O)CC1
InChIInChI=1S/C24H34N2O4S/c1-29-24-13-19(15-25-14-18-4-3-5-22(12-18)31-2)6-7-23(24)30-17-21(28)16-26-10-8-20(27)9-11-26/h3-7,12-13,20-21,25,27-28H,8-11,14-17H2,1-2H3/t21-/m0/s1
InChIKeyFDCCCVIBTBVNNZ-NRFANRHFSA-N
XLogP2.90
TPSA74.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.61
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[(2S)-2-hydroxy-3-[2-methoxy-4-[[(3-methylsulfanylphenyl)methylamino]methyl]phenoxy]propyl]piperidin-4-ol with MolForge

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Related Compounds

1-[(2R)-3-[4-[[(3-chlorophenyl)methylamino]methyl]-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol
CID 25371781
1-[3-[4-[[(5-fluoro-2-methylphenyl)methylamino]methyl]-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol
CID 45172860
1-[(2R)-2-hydroxy-3-[4-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]-2-methoxyphenoxy]propyl]piperidin-4-ol
CID 42393375
1-(azepan-1-yl)-3-[4-[[(3-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]propan-2-ol
CID 45245507
1-[(2S)-3-[4-[[2-(4,6-dimethylpyrimidin-2-yl)ethylamino]methyl]-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol
CID 30851907
1-[2-hydroxy-3-[2-methoxy-4-[(3-pyrazol-1-ylpropylamino)methyl]phenoxy]propyl]piperidin-4-ol
CID 45232482
(2R)-1-(azocan-1-yl)-3-[2-methoxy-4-[[(3-methylphenyl)methylamino]methyl]phenoxy]propan-2-ol
CID 42303255
1-[(2S)-2-hydroxy-3-[4-[[(2-hydroxy-2-prop-2-enylpent-4-enyl)amino]methyl]-2-methoxyphenoxy]propyl]piperidin-4-ol
CID 26315056
1-[(2R)-2-hydroxy-3-[2-methoxy-4-[(2-pyridin-3-yloxyethylamino)methyl]phenoxy]propyl]piperidin-4-ol
CID 42519703
(2S)-1-(4-ethylpiperazin-1-yl)-3-[2-methoxy-4-[[(3-methylphenyl)methylamino]methyl]phenoxy]propan-2-ol
CID 29210535
1-[(2S)-3-[4-(azepan-1-ylmethyl)-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol
CID 97276509
1-[(2R)-3-[4-[(4-fluoropiperidin-1-yl)methyl]-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol
CID 97273948

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-hydroxy-3-[2-methoxy-4-[[(3-methylsulfanylphenyl)methylamino]methyl]phenoxy]propyl]piperidin-4-ol?
The IUPAC name of 1-[(2S)-2-hydroxy-3-[2-methoxy-4-[[(3-methylsulfanylphenyl)methylamino]methyl]phenoxy]propyl]piperidin-4-ol (CID 42212119) is 1-[(2S)-2-hydroxy-3-[2-methoxy-4-[[(3-methylsulfanylphenyl)methylamino]methyl]phenoxy]propyl]piperidin-4-ol.
What is the SMILES notation for 1-[(2S)-2-hydroxy-3-[2-methoxy-4-[[(3-methylsulfanylphenyl)methylamino]methyl]phenoxy]propyl]piperidin-4-ol?
The canonical SMILES for 1-[(2S)-2-hydroxy-3-[2-methoxy-4-[[(3-methylsulfanylphenyl)methylamino]methyl]phenoxy]propyl]piperidin-4-ol is COc1cc(CNCc2cccc(SC)c2)ccc1OC[C@@H](O)CN1CCC(O)CC1.
What is the InChIKey of 1-[(2S)-2-hydroxy-3-[2-methoxy-4-[[(3-methylsulfanylphenyl)methylamino]methyl]phenoxy]propyl]piperidin-4-ol?
The InChIKey is FDCCCVIBTBVNNZ-NRFANRHFSA-N. The full InChI is InChI=1S/C24H34N2O4S/c1-29-24-13-19(15-25-14-18-4-3-5-22(12-18)31-2)6-7-23(24)30-17-21(28)16-26-10-8-20(27)9-11-26/h3-7,12-13,20-21,25,27-28H,8-11,14-17H2,1-2H3/t21-/m0/s1.
What are the key properties of 1-[(2S)-2-hydroxy-3-[2-methoxy-4-[[(3-methylsulfanylphenyl)methylamino]methyl]phenoxy]propyl]piperidin-4-ol?
1-[(2S)-2-hydroxy-3-[2-methoxy-4-[[(3-methylsulfanylphenyl)methylamino]methyl]phenoxy]propyl]piperidin-4-ol has a molecular weight of 446.61 g/mol, XLogP of 2.90, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-hydroxy-3-[2-methoxy-4-[[(3-methylsulfanylphenyl)methylamino]methyl]phenoxy]propyl]piperidin-4-ol is sourced from PubChem (CID 42212119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).