1-[2-[[2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethylamino]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol

C19H28N4O4S — CID 45193526

IUPAC1-[2-[[2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethylamino]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
SMILESCc1nonc1OCCNCc1ccccc1OCC(O)CN1CCSCC1
InChIInChI=1S/C19H28N4O4S/c1-15-19(22-27-21-15)25-9-6-20-12-16-4-2-3-5-18(16)26-14-17(24)13-23-7-10-28-11-8-23/h2-5,17,20,24H,6-14H2,1H3
InChIKeyAFUQFZQFJKSKGE-UHFFFAOYSA-N
MW408.52 g/mol
LogP1.34
Rot. Bonds11

About 1-[2-[[2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethylamino]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol

1-[2-[[2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethylamino]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol (PubChem CID 45193526) has the molecular formula C19H28N4O4S and a molecular weight of 408.52 g/mol. Its IUPAC name is 1-[2-[[2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethylamino]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol.

Molecular Properties

Compound Name1-[2-[[2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethylamino]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
PubChem CID45193526
Molecular FormulaC19H28N4O4S
Molecular Weight408.52 g/mol
Exact Mass408.18
IUPAC Name1-[2-[[2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethylamino]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
SMILESCc1nonc1OCCNCc1ccccc1OCC(O)CN1CCSCC1
InChIInChI=1S/C19H28N4O4S/c1-15-19(22-27-21-15)25-9-6-20-12-16-4-2-3-5-18(16)26-14-17(24)13-23-7-10-28-11-8-23/h2-5,17,20,24H,6-14H2,1H3
InChIKeyAFUQFZQFJKSKGE-UHFFFAOYSA-N
XLogP1.34
TPSA92.88 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[2-[[(2-methylphenyl)methylamino]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 42211297
(2S)-1-[2-[(2-phenylethylamino)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 25459077
(2S)-1-[2-[(2-pyrrolidin-1-ylethylamino)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 51634139
(2S)-1-[2-[[(1-methylpyrazol-4-yl)methylamino]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 42342944
(2R)-1-[2-(piperidin-1-ylmethyl)phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 97280232
1-[2-[[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethylamino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 45179733
1-[2-[(4-ethyl-1,4-diazepan-1-yl)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 72900063
(2S)-1-[2-[[methyl-[(5-methyl-1H-imidazol-2-yl)methyl]amino]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 28634538
1-[2-[[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethylamino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 45231776
(2R)-1-[2-[[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethylamino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 26329363
(2S)-1-[2-[[3-(3,5-dimethylpyrazol-1-yl)propylamino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 25485763
1-[2-[[ethyl(2-hydroxyethyl)amino]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 45237035

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethylamino]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol?
The IUPAC name of 1-[2-[[2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethylamino]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol (CID 45193526) is 1-[2-[[2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethylamino]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol.
What is the SMILES notation for 1-[2-[[2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethylamino]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol?
The canonical SMILES for 1-[2-[[2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethylamino]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol is Cc1nonc1OCCNCc1ccccc1OCC(O)CN1CCSCC1.
What is the InChIKey of 1-[2-[[2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethylamino]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol?
The InChIKey is AFUQFZQFJKSKGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O4S/c1-15-19(22-27-21-15)25-9-6-20-12-16-4-2-3-5-18(16)26-14-17(24)13-23-7-10-28-11-8-23/h2-5,17,20,24H,6-14H2,1H3.
What are the key properties of 1-[2-[[2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethylamino]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol?
1-[2-[[2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethylamino]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol has a molecular weight of 408.52 g/mol, XLogP of 1.34, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethylamino]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol is sourced from PubChem (CID 45193526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).