4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-methoxyethyl)-2-(3-methylphenyl)-1,3-oxazol-5-amine

C21H22N2O6S — CID 16650010

IUPAC4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-methoxyethyl)-2-(3-methylphenyl)-1,3-oxazol-5-amine
SMILESCOCCNc1oc(-c2cccc(C)c2)nc1S(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H22N2O6S/c1-14-4-3-5-15(12-14)19-23-21(20(29-19)22-8-9-26-2)30(24,25)16-6-7-17-18(13-16)28-11-10-27-17/h3-7,12-13,22H,8-11H2,1-2H3
InChIKeyBUVFPVJARCYRSD-UHFFFAOYSA-N
MW430.48 g/mol
LogP3.31
Rot. Bonds7

About 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-methoxyethyl)-2-(3-methylphenyl)-1,3-oxazol-5-amine

4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-methoxyethyl)-2-(3-methylphenyl)-1,3-oxazol-5-amine (PubChem CID 16650010) has the molecular formula C21H22N2O6S and a molecular weight of 430.48 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-methoxyethyl)-2-(3-methylphenyl)-1,3-oxazol-5-amine.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-methoxyethyl)-2-(3-methylphenyl)-1,3-oxazol-5-amine
PubChem CID16650010
Molecular FormulaC21H22N2O6S
Molecular Weight430.48 g/mol
Exact Mass430.12
IUPAC Name4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-methoxyethyl)-2-(3-methylphenyl)-1,3-oxazol-5-amine
SMILESCOCCNc1oc(-c2cccc(C)c2)nc1S(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H22N2O6S/c1-14-4-3-5-15(12-14)19-23-21(20(29-19)22-8-9-26-2)30(24,25)16-6-7-17-18(13-16)28-11-10-27-17/h3-7,12-13,22H,8-11H2,1-2H3
InChIKeyBUVFPVJARCYRSD-UHFFFAOYSA-N
XLogP3.31
TPSA99.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(4-fluorophenyl)-N-(2-methoxyethyl)-1,3-oxazol-5-amine
CID 16649782
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(3-methylphenyl)-N-prop-2-enyl-1,3-oxazol-5-amine
CID 16650026
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(3-ethoxypropyl)-2-phenyl-1,3-oxazol-5-amine
CID 16649622
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[2-(4-methoxyphenyl)ethyl]-2-phenyl-1,3-oxazol-5-amine
CID 16649604
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(3-methoxyphenyl)-N-(2-methylpropyl)-1,3-oxazol-5-amine
CID 16650099
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-phenyl-N-(2-phenylethyl)-1,3-oxazol-5-amine
CID 16649603
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-ethyl-2-(4-methoxyphenyl)-1,3-oxazol-5-amine
CID 16649810
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(3-imidazol-1-ylpropyl)-2-(3-methoxyphenyl)-1,3-oxazol-5-amine
CID 16650119
4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(3-methylphenyl)-1,3-oxazol-5-yl]morpholine
CID 16649988
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(4-methoxyphenyl)-N-methyl-1,3-oxazol-5-amine
CID 16649809
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(4-fluorophenyl)-N-[2-(4-methoxyphenyl)ethyl]-1,3-oxazol-5-amine
CID 16649775
N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(4-propoxyphenyl)-1,3-oxazol-5-yl]-N',N'-dimethylethane-1,2-diamine
CID 16649956

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-methoxyethyl)-2-(3-methylphenyl)-1,3-oxazol-5-amine?
The IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-methoxyethyl)-2-(3-methylphenyl)-1,3-oxazol-5-amine (CID 16650010) is 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-methoxyethyl)-2-(3-methylphenyl)-1,3-oxazol-5-amine.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-methoxyethyl)-2-(3-methylphenyl)-1,3-oxazol-5-amine?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-methoxyethyl)-2-(3-methylphenyl)-1,3-oxazol-5-amine is COCCNc1oc(-c2cccc(C)c2)nc1S(=O)(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-methoxyethyl)-2-(3-methylphenyl)-1,3-oxazol-5-amine?
The InChIKey is BUVFPVJARCYRSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O6S/c1-14-4-3-5-15(12-14)19-23-21(20(29-19)22-8-9-26-2)30(24,25)16-6-7-17-18(13-16)28-11-10-27-17/h3-7,12-13,22H,8-11H2,1-2H3.
What are the key properties of 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-methoxyethyl)-2-(3-methylphenyl)-1,3-oxazol-5-amine?
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-methoxyethyl)-2-(3-methylphenyl)-1,3-oxazol-5-amine has a molecular weight of 430.48 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-methoxyethyl)-2-(3-methylphenyl)-1,3-oxazol-5-amine is sourced from PubChem (CID 16650010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).