4-[3-[2-[4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenyl]ethylamino]-2-hydroxypropoxy]phenol

C24H31N3O4S — CID 18419567

IUPAC4-[3-[2-[4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenyl]ethylamino]-2-hydroxypropoxy]phenol
SMILESCC(C)(C)c1nc(CSc2ccc(CCNCC(O)COc3ccc(O)cc3)cc2)no1
InChIInChI=1S/C24H31N3O4S/c1-24(2,3)23-26-22(27-31-23)16-32-21-10-4-17(5-11-21)12-13-25-14-19(29)15-30-20-8-6-18(28)7-9-20/h4-11,19,25,28-29H,12-16H2,1-3H3
InChIKeyGOKLVAMFDWAWNC-UHFFFAOYSA-N
MW457.60 g/mol
LogP3.94
Rot. Bonds11

About 4-[3-[2-[4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenyl]ethylamino]-2-hydroxypropoxy]phenol

4-[3-[2-[4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenyl]ethylamino]-2-hydroxypropoxy]phenol (PubChem CID 18419567) has the molecular formula C24H31N3O4S and a molecular weight of 457.60 g/mol. Its IUPAC name is 4-[3-[2-[4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenyl]ethylamino]-2-hydroxypropoxy]phenol.

Molecular Properties

Compound Name4-[3-[2-[4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenyl]ethylamino]-2-hydroxypropoxy]phenol
PubChem CID18419567
Molecular FormulaC24H31N3O4S
Molecular Weight457.60 g/mol
Exact Mass457.20
IUPAC Name4-[3-[2-[4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenyl]ethylamino]-2-hydroxypropoxy]phenol
SMILESCC(C)(C)c1nc(CSc2ccc(CCNCC(O)COc3ccc(O)cc3)cc2)no1
InChIInChI=1S/C24H31N3O4S/c1-24(2,3)23-26-22(27-31-23)16-32-21-10-4-17(5-11-21)12-13-25-14-19(29)15-30-20-8-6-18(28)7-9-20/h4-11,19,25,28-29H,12-16H2,1-3H3
InChIKeyGOKLVAMFDWAWNC-UHFFFAOYSA-N
XLogP3.94
TPSA100.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.60
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[(2R)-3-[2-[4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfonyl]phenyl]ethylamino]-2-hydroxypropoxy]phenol
CID 10141154
4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]phenol
CID 12541329
4-tert-butyl-N-[4-[2-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]phenyl]benzenesulfonamide
CID 59879605
4-[(2S)-3-[2-[4-[(5-benzyl-1,2,4-oxadiazol-3-yl)methylsulfinyl]phenyl]ethylamino]-2-hydroxypropoxy]phenol
CID 12044210
N-[4-[(2S)-2-hydroxy-3-[2-(4-hydroxyphenyl)ethylamino]propoxy]phenyl]methanesulfonamide
CID 25107693
4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]phenol;oxalic acid
CID 12541330
(2R)-1-[4-[(2R)-2-hydroxy-3-(2-phenylethylamino)propoxy]phenoxy]-3-(2-phenylethylamino)propan-2-ol
CID 41066855
1-(3,3-dimethylbutylamino)-3-(4-ethylphenoxy)propan-2-ol
CID 115581071
1-[2-(2-tert-butyl-1-benzofuran-6-yl)ethylamino]-3-phenoxypropan-2-ol
CID 18683397
4-[2-hydroxy-3-(2-hydroxyethylamino)propoxy]phenol
CID 11481559
4-[(2S)-3-(2-aminoethylamino)-2-hydroxypropoxy]phenol
CID 118334706
[4-[2-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]phenoxy]methyl-phenylphosphinic acid
CID 67683432

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenyl]ethylamino]-2-hydroxypropoxy]phenol?
The IUPAC name of 4-[3-[2-[4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenyl]ethylamino]-2-hydroxypropoxy]phenol (CID 18419567) is 4-[3-[2-[4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenyl]ethylamino]-2-hydroxypropoxy]phenol.
What is the SMILES notation for 4-[3-[2-[4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenyl]ethylamino]-2-hydroxypropoxy]phenol?
The canonical SMILES for 4-[3-[2-[4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenyl]ethylamino]-2-hydroxypropoxy]phenol is CC(C)(C)c1nc(CSc2ccc(CCNCC(O)COc3ccc(O)cc3)cc2)no1.
What is the InChIKey of 4-[3-[2-[4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenyl]ethylamino]-2-hydroxypropoxy]phenol?
The InChIKey is GOKLVAMFDWAWNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O4S/c1-24(2,3)23-26-22(27-31-23)16-32-21-10-4-17(5-11-21)12-13-25-14-19(29)15-30-20-8-6-18(28)7-9-20/h4-11,19,25,28-29H,12-16H2,1-3H3.
What are the key properties of 4-[3-[2-[4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenyl]ethylamino]-2-hydroxypropoxy]phenol?
4-[3-[2-[4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenyl]ethylamino]-2-hydroxypropoxy]phenol has a molecular weight of 457.60 g/mol, XLogP of 3.94, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-[4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenyl]ethylamino]-2-hydroxypropoxy]phenol is sourced from PubChem (CID 18419567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).