(2S)-1-[2-[(2-pyrrolidin-1-ylethylamino)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol

C20H33N3O2S — CID 51634139

IUPAC(2S)-1-[2-[(2-pyrrolidin-1-ylethylamino)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
SMILESO[C@H](COc1ccccc1CNCCN1CCCC1)CN1CCSCC1
InChIInChI=1S/C20H33N3O2S/c24-19(16-23-11-13-26-14-12-23)17-25-20-6-2-1-5-18(20)15-21-7-10-22-8-3-4-9-22/h1-2,5-6,19,21,24H,3-4,7-17H2/t19-/m0/s1
InChIKeyFHUXTPLFSLRESY-IBGZPJMESA-N
MW379.57 g/mol
LogP1.66
Rot. Bonds10

About (2S)-1-[2-[(2-pyrrolidin-1-ylethylamino)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol

(2S)-1-[2-[(2-pyrrolidin-1-ylethylamino)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol (PubChem CID 51634139) has the molecular formula C20H33N3O2S and a molecular weight of 379.57 g/mol. Its IUPAC name is (2S)-1-[2-[(2-pyrrolidin-1-ylethylamino)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[2-[(2-pyrrolidin-1-ylethylamino)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
PubChem CID51634139
Molecular FormulaC20H33N3O2S
Molecular Weight379.57 g/mol
Exact Mass379.23
IUPAC Name(2S)-1-[2-[(2-pyrrolidin-1-ylethylamino)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
SMILESO[C@H](COc1ccccc1CNCCN1CCCC1)CN1CCSCC1
InChIInChI=1S/C20H33N3O2S/c24-19(16-23-11-13-26-14-12-23)17-25-20-6-2-1-5-18(20)15-21-7-10-22-8-3-4-9-22/h1-2,5-6,19,21,24H,3-4,7-17H2/t19-/m0/s1
InChIKeyFHUXTPLFSLRESY-IBGZPJMESA-N
XLogP1.66
TPSA47.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.57
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-[2-[(2-phenylethylamino)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 25459077
(2R)-1-[2-(piperidin-1-ylmethyl)phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 97280232
(2S)-1-[2-[[(2-methylphenyl)methylamino]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 42211297
(2S)-1-[2-[[(1-methylpyrazol-4-yl)methylamino]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 42342944
1-[2-[(4-ethyl-1,4-diazepan-1-yl)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 72900063
1-[2-[[2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethylamino]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 45193526
1-[cyclohexyl(methyl)amino]-3-[2-[(2-piperidin-1-ylethylamino)methyl]phenoxy]propan-2-ol
CID 45169097
2-[2-[(2-thiomorpholin-4-ylethylamino)methyl]phenoxy]acetonitrile
CID 106324858
1-[2-[[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethylamino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 45179733
(2S)-1-[2-[[3-(3,5-dimethylpyrazol-1-yl)propylamino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 25485763
1-[[2-(2-hydroxy-3-thiomorpholin-4-ylpropoxy)phenyl]methyl]-1,4-diazepan-5-one
CID 45241027
1-[2-[[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethylamino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 45231776

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[(2-pyrrolidin-1-ylethylamino)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol?
The IUPAC name of (2S)-1-[2-[(2-pyrrolidin-1-ylethylamino)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol (CID 51634139) is (2S)-1-[2-[(2-pyrrolidin-1-ylethylamino)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol.
What is the SMILES notation for (2S)-1-[2-[(2-pyrrolidin-1-ylethylamino)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol?
The canonical SMILES for (2S)-1-[2-[(2-pyrrolidin-1-ylethylamino)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol is O[C@H](COc1ccccc1CNCCN1CCCC1)CN1CCSCC1.
What is the InChIKey of (2S)-1-[2-[(2-pyrrolidin-1-ylethylamino)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol?
The InChIKey is FHUXTPLFSLRESY-IBGZPJMESA-N. The full InChI is InChI=1S/C20H33N3O2S/c24-19(16-23-11-13-26-14-12-23)17-25-20-6-2-1-5-18(20)15-21-7-10-22-8-3-4-9-22/h1-2,5-6,19,21,24H,3-4,7-17H2/t19-/m0/s1.
What are the key properties of (2S)-1-[2-[(2-pyrrolidin-1-ylethylamino)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol?
(2S)-1-[2-[(2-pyrrolidin-1-ylethylamino)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol has a molecular weight of 379.57 g/mol, XLogP of 1.66, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[(2-pyrrolidin-1-ylethylamino)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol is sourced from PubChem (CID 51634139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).