N-[[5-methoxy-2-(methoxymethoxy)phenyl]methyl]-5-(4-methylsulfonylphenyl)-1,3,4-oxadiazol-2-amine

C19H21N3O6S — CID 75520323

IUPACN-[[5-methoxy-2-(methoxymethoxy)phenyl]methyl]-5-(4-methylsulfonylphenyl)-1,3,4-oxadiazol-2-amine
SMILESCOCOc1ccc(OC)cc1CNc1nnc(-c2ccc(S(C)(=O)=O)cc2)o1
InChIInChI=1S/C19H21N3O6S/c1-25-12-27-17-9-6-15(26-2)10-14(17)11-20-19-22-21-18(28-19)13-4-7-16(8-5-13)29(3,23)24/h4-10H,11-12H2,1-3H3,(H,20,22)
InChIKeyBTGPMHWYIPXGFV-UHFFFAOYSA-N
MW419.46 g/mol
LogP2.74
Rot. Bonds9

About N-[[5-methoxy-2-(methoxymethoxy)phenyl]methyl]-5-(4-methylsulfonylphenyl)-1,3,4-oxadiazol-2-amine

N-[[5-methoxy-2-(methoxymethoxy)phenyl]methyl]-5-(4-methylsulfonylphenyl)-1,3,4-oxadiazol-2-amine (PubChem CID 75520323) has the molecular formula C19H21N3O6S and a molecular weight of 419.46 g/mol. Its IUPAC name is N-[[5-methoxy-2-(methoxymethoxy)phenyl]methyl]-5-(4-methylsulfonylphenyl)-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound NameN-[[5-methoxy-2-(methoxymethoxy)phenyl]methyl]-5-(4-methylsulfonylphenyl)-1,3,4-oxadiazol-2-amine
PubChem CID75520323
Molecular FormulaC19H21N3O6S
Molecular Weight419.46 g/mol
Exact Mass419.12
IUPAC NameN-[[5-methoxy-2-(methoxymethoxy)phenyl]methyl]-5-(4-methylsulfonylphenyl)-1,3,4-oxadiazol-2-amine
SMILESCOCOc1ccc(OC)cc1CNc1nnc(-c2ccc(S(C)(=O)=O)cc2)o1
InChIInChI=1S/C19H21N3O6S/c1-25-12-27-17-9-6-15(26-2)10-14(17)11-20-19-22-21-18(28-19)13-4-7-16(8-5-13)29(3,23)24/h4-10H,11-12H2,1-3H3,(H,20,22)
InChIKeyBTGPMHWYIPXGFV-UHFFFAOYSA-N
XLogP2.74
TPSA112.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[5-methoxy-2-(methoxymethoxy)phenyl]methyl]-5-(4-methylsulfonylphenyl)-1,3,4-oxadiazol-2-amine?
The IUPAC name of N-[[5-methoxy-2-(methoxymethoxy)phenyl]methyl]-5-(4-methylsulfonylphenyl)-1,3,4-oxadiazol-2-amine (CID 75520323) is N-[[5-methoxy-2-(methoxymethoxy)phenyl]methyl]-5-(4-methylsulfonylphenyl)-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for N-[[5-methoxy-2-(methoxymethoxy)phenyl]methyl]-5-(4-methylsulfonylphenyl)-1,3,4-oxadiazol-2-amine?
The canonical SMILES for N-[[5-methoxy-2-(methoxymethoxy)phenyl]methyl]-5-(4-methylsulfonylphenyl)-1,3,4-oxadiazol-2-amine is COCOc1ccc(OC)cc1CNc1nnc(-c2ccc(S(C)(=O)=O)cc2)o1.
What is the InChIKey of N-[[5-methoxy-2-(methoxymethoxy)phenyl]methyl]-5-(4-methylsulfonylphenyl)-1,3,4-oxadiazol-2-amine?
The InChIKey is BTGPMHWYIPXGFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O6S/c1-25-12-27-17-9-6-15(26-2)10-14(17)11-20-19-22-21-18(28-19)13-4-7-16(8-5-13)29(3,23)24/h4-10H,11-12H2,1-3H3,(H,20,22).
What are the key properties of N-[[5-methoxy-2-(methoxymethoxy)phenyl]methyl]-5-(4-methylsulfonylphenyl)-1,3,4-oxadiazol-2-amine?
N-[[5-methoxy-2-(methoxymethoxy)phenyl]methyl]-5-(4-methylsulfonylphenyl)-1,3,4-oxadiazol-2-amine has a molecular weight of 419.46 g/mol, XLogP of 2.74, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-methoxy-2-(methoxymethoxy)phenyl]methyl]-5-(4-methylsulfonylphenyl)-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 75520323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).