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

C22H24N2O6S — CID 16649622

IUPAC4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(3-ethoxypropyl)-2-phenyl-1,3-oxazol-5-amine
SMILESCCOCCCNc1oc(-c2ccccc2)nc1S(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H24N2O6S/c1-2-27-12-6-11-23-21-22(24-20(30-21)16-7-4-3-5-8-16)31(25,26)17-9-10-18-19(15-17)29-14-13-28-18/h3-5,7-10,15,23H,2,6,11-14H2,1H3
InChIKeyUOQAWSMUOUISQS-UHFFFAOYSA-N
MW444.51 g/mol
LogP3.78
Rot. Bonds9

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

4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(3-ethoxypropyl)-2-phenyl-1,3-oxazol-5-amine (PubChem CID 16649622) has the molecular formula C22H24N2O6S and a molecular weight of 444.51 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(3-ethoxypropyl)-2-phenyl-1,3-oxazol-5-amine.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(3-ethoxypropyl)-2-phenyl-1,3-oxazol-5-amine
PubChem CID16649622
Molecular FormulaC22H24N2O6S
Molecular Weight444.51 g/mol
Exact Mass444.14
IUPAC Name4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(3-ethoxypropyl)-2-phenyl-1,3-oxazol-5-amine
SMILESCCOCCCNc1oc(-c2ccccc2)nc1S(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H24N2O6S/c1-2-27-12-6-11-23-21-22(24-20(30-21)16-7-4-3-5-8-16)31(25,26)17-9-10-18-19(15-17)29-14-13-28-18/h3-5,7-10,15,23H,2,6,11-14H2,1H3
InChIKeyUOQAWSMUOUISQS-UHFFFAOYSA-N
XLogP3.78
TPSA99.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 53.78
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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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(3-ethoxypropyl)-2-phenyl-1,3-oxazol-5-amine?
The IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(3-ethoxypropyl)-2-phenyl-1,3-oxazol-5-amine (CID 16649622) is 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(3-ethoxypropyl)-2-phenyl-1,3-oxazol-5-amine.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(3-ethoxypropyl)-2-phenyl-1,3-oxazol-5-amine?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(3-ethoxypropyl)-2-phenyl-1,3-oxazol-5-amine is CCOCCCNc1oc(-c2ccccc2)nc1S(=O)(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(3-ethoxypropyl)-2-phenyl-1,3-oxazol-5-amine?
The InChIKey is UOQAWSMUOUISQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O6S/c1-2-27-12-6-11-23-21-22(24-20(30-21)16-7-4-3-5-8-16)31(25,26)17-9-10-18-19(15-17)29-14-13-28-18/h3-5,7-10,15,23H,2,6,11-14H2,1H3.
What are the key properties of 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(3-ethoxypropyl)-2-phenyl-1,3-oxazol-5-amine?
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(3-ethoxypropyl)-2-phenyl-1,3-oxazol-5-amine has a molecular weight of 444.51 g/mol, XLogP of 3.78, 9 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-(3-ethoxypropyl)-2-phenyl-1,3-oxazol-5-amine is sourced from PubChem (CID 16649622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).