4-[2-amino-2-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethyl]phenol

C14H19N3O2S — CID 65129613

IUPAC4-[2-amino-2-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethyl]phenol
SMILESCCCSCc1noc(C(N)Cc2ccc(O)cc2)n1
InChIInChI=1S/C14H19N3O2S/c1-2-7-20-9-13-16-14(19-17-13)12(15)8-10-3-5-11(18)6-4-10/h3-6,12,18H,2,7-9,15H2,1H3
InChIKeyAQCNXWMVBFOIHI-UHFFFAOYSA-N
MW293.39 g/mol
LogP2.66
Rot. Bonds7

About 4-[2-amino-2-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethyl]phenol

4-[2-amino-2-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethyl]phenol (PubChem CID 65129613) has the molecular formula C14H19N3O2S and a molecular weight of 293.39 g/mol. Its IUPAC name is 4-[2-amino-2-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethyl]phenol.

Molecular Properties

Compound Name4-[2-amino-2-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethyl]phenol
PubChem CID65129613
Molecular FormulaC14H19N3O2S
Molecular Weight293.39 g/mol
Exact Mass293.12
IUPAC Name4-[2-amino-2-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethyl]phenol
SMILESCCCSCc1noc(C(N)Cc2ccc(O)cc2)n1
InChIInChI=1S/C14H19N3O2S/c1-2-7-20-9-13-16-14(19-17-13)12(15)8-10-3-5-11(18)6-4-10/h3-6,12,18H,2,7-9,15H2,1H3
InChIKeyAQCNXWMVBFOIHI-UHFFFAOYSA-N
XLogP2.66
TPSA85.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.66
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

4-[(2R)-2-amino-2-[3-(2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]ethyl]phenol
CID 104905807
(1R)-3-methyl-1-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 104904168
4-[[5-(1-aminopropyl)-1,2,4-oxadiazol-3-yl]methyl]phenol
CID 43470380
4-[(2S)-2-amino-2-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]ethyl]phenol
CID 104905697
(1R)-3-methylsulfanyl-1-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 104909461
phenyl-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 65129508
(1S)-2-methyl-1-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 104900136
4-[(2S)-2-amino-2-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]ethyl]phenol
CID 104905799
4-[[5-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-3-yl]methyl]phenol
CID 43104742
(1S)-1-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 104881157
4-[(2R)-2-amino-2-[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl]phenol
CID 104905819
4-[(2R)-2-amino-2-[3-(2-methoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]phenol
CID 104905754

Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-2-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethyl]phenol?
The IUPAC name of 4-[2-amino-2-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethyl]phenol (CID 65129613) is 4-[2-amino-2-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethyl]phenol.
What is the SMILES notation for 4-[2-amino-2-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethyl]phenol?
The canonical SMILES for 4-[2-amino-2-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethyl]phenol is CCCSCc1noc(C(N)Cc2ccc(O)cc2)n1.
What is the InChIKey of 4-[2-amino-2-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethyl]phenol?
The InChIKey is AQCNXWMVBFOIHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2S/c1-2-7-20-9-13-16-14(19-17-13)12(15)8-10-3-5-11(18)6-4-10/h3-6,12,18H,2,7-9,15H2,1H3.
What are the key properties of 4-[2-amino-2-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethyl]phenol?
4-[2-amino-2-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethyl]phenol has a molecular weight of 293.39 g/mol, XLogP of 2.66, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-2-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethyl]phenol is sourced from PubChem (CID 65129613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).