(4S)-2-(aminodiazenyl)-4-[(2S)-2-(4-methylsulfanylphenoxy)butyl]-4,5-dihydro-1,3-oxazole

C14H20N4O2S — CID 118500881

IUPAC(4S)-2-(aminodiazenyl)-4-[(2S)-2-(4-methylsulfanylphenoxy)butyl]-4,5-dihydro-1,3-oxazole
SMILESCC[C@@H](C[C@H]1COC(N=NN)=N1)Oc1ccc(SC)cc1
InChIInChI=1S/C14H20N4O2S/c1-3-11(8-10-9-19-14(16-10)17-18-15)20-12-4-6-13(21-2)7-5-12/h4-7,10-11H,3,8-9H2,1-2H3,(H2,15,16,17)/t10-,11-/m0/s1
InChIKeyXUNSCZVAZGWMRD-QWRGUYRKSA-N
MW308.41 g/mol
LogP3.04
Rot. Bonds6

About (4S)-2-(aminodiazenyl)-4-[(2S)-2-(4-methylsulfanylphenoxy)butyl]-4,5-dihydro-1,3-oxazole

(4S)-2-(aminodiazenyl)-4-[(2S)-2-(4-methylsulfanylphenoxy)butyl]-4,5-dihydro-1,3-oxazole (PubChem CID 118500881) has the molecular formula C14H20N4O2S and a molecular weight of 308.41 g/mol. Its IUPAC name is (4S)-2-(aminodiazenyl)-4-[(2S)-2-(4-methylsulfanylphenoxy)butyl]-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4S)-2-(aminodiazenyl)-4-[(2S)-2-(4-methylsulfanylphenoxy)butyl]-4,5-dihydro-1,3-oxazole
PubChem CID118500881
Molecular FormulaC14H20N4O2S
Molecular Weight308.41 g/mol
Exact Mass308.13
IUPAC Name(4S)-2-(aminodiazenyl)-4-[(2S)-2-(4-methylsulfanylphenoxy)butyl]-4,5-dihydro-1,3-oxazole
SMILESCC[C@@H](C[C@H]1COC(N=NN)=N1)Oc1ccc(SC)cc1
InChIInChI=1S/C14H20N4O2S/c1-3-11(8-10-9-19-14(16-10)17-18-15)20-12-4-6-13(21-2)7-5-12/h4-7,10-11H,3,8-9H2,1-2H3,(H2,15,16,17)/t10-,11-/m0/s1
InChIKeyXUNSCZVAZGWMRD-QWRGUYRKSA-N
XLogP3.04
TPSA81.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-2-(aminodiazenyl)-4-[(2S)-2-(4-methylsulfanylphenoxy)butyl]-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4S)-2-(aminodiazenyl)-4-[(2S)-2-(4-methylsulfanylphenoxy)butyl]-4,5-dihydro-1,3-oxazole (CID 118500881) is (4S)-2-(aminodiazenyl)-4-[(2S)-2-(4-methylsulfanylphenoxy)butyl]-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4S)-2-(aminodiazenyl)-4-[(2S)-2-(4-methylsulfanylphenoxy)butyl]-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4S)-2-(aminodiazenyl)-4-[(2S)-2-(4-methylsulfanylphenoxy)butyl]-4,5-dihydro-1,3-oxazole is CC[C@@H](C[C@H]1COC(N=NN)=N1)Oc1ccc(SC)cc1.
What is the InChIKey of (4S)-2-(aminodiazenyl)-4-[(2S)-2-(4-methylsulfanylphenoxy)butyl]-4,5-dihydro-1,3-oxazole?
The InChIKey is XUNSCZVAZGWMRD-QWRGUYRKSA-N. The full InChI is InChI=1S/C14H20N4O2S/c1-3-11(8-10-9-19-14(16-10)17-18-15)20-12-4-6-13(21-2)7-5-12/h4-7,10-11H,3,8-9H2,1-2H3,(H2,15,16,17)/t10-,11-/m0/s1.
What are the key properties of (4S)-2-(aminodiazenyl)-4-[(2S)-2-(4-methylsulfanylphenoxy)butyl]-4,5-dihydro-1,3-oxazole?
(4S)-2-(aminodiazenyl)-4-[(2S)-2-(4-methylsulfanylphenoxy)butyl]-4,5-dihydro-1,3-oxazole has a molecular weight of 308.41 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-(aminodiazenyl)-4-[(2S)-2-(4-methylsulfanylphenoxy)butyl]-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 118500881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).