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

C21H22N2O6S — CID 16649923

IUPAC4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methyl-2-(4-propoxyphenyl)-1,3-oxazol-5-amine
SMILESCCCOc1ccc(-c2nc(S(=O)(=O)c3ccc4c(c3)OCCO4)c(NC)o2)cc1
InChIInChI=1S/C21H22N2O6S/c1-3-10-26-15-6-4-14(5-7-15)19-23-21(20(22-2)29-19)30(24,25)16-8-9-17-18(13-16)28-12-11-27-17/h4-9,13,22H,3,10-12H2,1-2H3
InChIKeyPDDNSWYETKGIKS-UHFFFAOYSA-N
MW430.48 g/mol
LogP3.78
Rot. Bonds7

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

4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methyl-2-(4-propoxyphenyl)-1,3-oxazol-5-amine (PubChem CID 16649923) 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-methyl-2-(4-propoxyphenyl)-1,3-oxazol-5-amine.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methyl-2-(4-propoxyphenyl)-1,3-oxazol-5-amine
PubChem CID16649923
Molecular FormulaC21H22N2O6S
Molecular Weight430.48 g/mol
Exact Mass430.12
IUPAC Name4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methyl-2-(4-propoxyphenyl)-1,3-oxazol-5-amine
SMILESCCCOc1ccc(-c2nc(S(=O)(=O)c3ccc4c(c3)OCCO4)c(NC)o2)cc1
InChIInChI=1S/C21H22N2O6S/c1-3-10-26-15-6-4-14(5-7-15)19-23-21(20(22-2)29-19)30(24,25)16-8-9-17-18(13-16)28-12-11-27-17/h4-9,13,22H,3,10-12H2,1-2H3
InChIKeyPDDNSWYETKGIKS-UHFFFAOYSA-N
XLogP3.78
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 ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-methylpropyl)-2-(4-propoxyphenyl)-1,3-oxazol-5-amine
CID 16649928
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
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)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-propoxyphenyl)-1,3-oxazol-5-amine
CID 16649947
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)-2-(3,4-dimethoxyphenyl)-N-methyl-1,3-oxazol-5-amine
CID 16650151
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(4-ethoxyphenyl)-N-prop-2-enyl-1,3-oxazol-5-amine
CID 16649912
N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(4-ethoxyphenyl)-1,3-oxazol-5-yl]-N',N'-diethylpropane-1,3-diamine
CID 16649900
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(4-ethoxyphenyl)-N-(oxolan-2-ylmethyl)-1,3-oxazol-5-amine
CID 16649902
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)-N-(3-ethoxypropyl)-2-phenyl-1,3-oxazol-5-amine
CID 16649622
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(2-fluorophenyl)-N-methyl-1,3-oxazol-5-amine
CID 16650322

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methyl-2-(4-propoxyphenyl)-1,3-oxazol-5-amine?
The IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methyl-2-(4-propoxyphenyl)-1,3-oxazol-5-amine (CID 16649923) is 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methyl-2-(4-propoxyphenyl)-1,3-oxazol-5-amine.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methyl-2-(4-propoxyphenyl)-1,3-oxazol-5-amine?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methyl-2-(4-propoxyphenyl)-1,3-oxazol-5-amine is CCCOc1ccc(-c2nc(S(=O)(=O)c3ccc4c(c3)OCCO4)c(NC)o2)cc1.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methyl-2-(4-propoxyphenyl)-1,3-oxazol-5-amine?
The InChIKey is PDDNSWYETKGIKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O6S/c1-3-10-26-15-6-4-14(5-7-15)19-23-21(20(22-2)29-19)30(24,25)16-8-9-17-18(13-16)28-12-11-27-17/h4-9,13,22H,3,10-12H2,1-2H3.
What are the key properties of 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methyl-2-(4-propoxyphenyl)-1,3-oxazol-5-amine?
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methyl-2-(4-propoxyphenyl)-1,3-oxazol-5-amine has a molecular weight of 430.48 g/mol, XLogP of 3.78, 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-methyl-2-(4-propoxyphenyl)-1,3-oxazol-5-amine is sourced from PubChem (CID 16649923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).