4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-propoxyphenyl)-1,3-oxazol-5-amine

C30H32N2O8S — CID 16649947

IUPAC4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-propoxyphenyl)-1,3-oxazol-5-amine
SMILESCCCOc1ccc(-c2nc(S(=O)(=O)c3ccc4c(c3)OCCO4)c(NCCc3ccc(OC)c(OC)c3)o2)cc1
InChIInChI=1S/C30H32N2O8S/c1-4-15-37-22-8-6-21(7-9-22)28-32-30(41(33,34)23-10-12-25-27(19-23)39-17-16-38-25)29(40-28)31-14-13-20-5-11-24(35-2)26(18-20)36-3/h5-12,18-19,31H,4,13-17H2,1-3H3
InChIKeyJESCPWOXSBYOKD-UHFFFAOYSA-N
MW580.66 g/mol
LogP5.41
Rot. Bonds12

About 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-propoxyphenyl)-1,3-oxazol-5-amine

4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-propoxyphenyl)-1,3-oxazol-5-amine (PubChem CID 16649947) has the molecular formula C30H32N2O8S and a molecular weight of 580.66 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-propoxyphenyl)-1,3-oxazol-5-amine.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-propoxyphenyl)-1,3-oxazol-5-amine
PubChem CID16649947
Molecular FormulaC30H32N2O8S
Molecular Weight580.66 g/mol
Exact Mass580.19
IUPAC Name4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-propoxyphenyl)-1,3-oxazol-5-amine
SMILESCCCOc1ccc(-c2nc(S(=O)(=O)c3ccc4c(c3)OCCO4)c(NCCc3ccc(OC)c(OC)c3)o2)cc1
InChIInChI=1S/C30H32N2O8S/c1-4-15-37-22-8-6-21(7-9-22)28-32-30(41(33,34)23-10-12-25-27(19-23)39-17-16-38-25)29(40-28)31-14-13-20-5-11-24(35-2)26(18-20)36-3/h5-12,18-19,31H,4,13-17H2,1-3H3
InChIKeyJESCPWOXSBYOKD-UHFFFAOYSA-N
XLogP5.41
TPSA118.35 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.66
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

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)-N-methyl-2-(4-propoxyphenyl)-1,3-oxazol-5-amine
CID 16649923
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(4-fluorophenyl)-N-[2-(4-methoxyphenyl)ethyl]-1,3-oxazol-5-amine
CID 16649775
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)-N-(2-methylpropyl)-2-(4-propoxyphenyl)-1,3-oxazol-5-amine
CID 16649928
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-fluorophenyl)sulfonyl-2-(4-methoxyphenyl)-1,3-oxazol-5-amine
CID 18827066
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-[(4-fluorophenyl)methyl]-1,3-oxazol-5-amine
CID 16650166
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-phenyl-N-(2-phenylethyl)-1,3-oxazol-5-amine
CID 16649603
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-fluorophenyl)sulfonyl-2-phenyl-1,3-oxazol-5-amine
CID 18825159
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(4-methoxyphenyl)-N-methyl-1,3-oxazol-5-amine
CID 16649809

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-propoxyphenyl)-1,3-oxazol-5-amine?
The IUPAC name of 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) is 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-propoxyphenyl)-1,3-oxazol-5-amine.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-propoxyphenyl)-1,3-oxazol-5-amine?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-propoxyphenyl)-1,3-oxazol-5-amine is CCCOc1ccc(-c2nc(S(=O)(=O)c3ccc4c(c3)OCCO4)c(NCCc3ccc(OC)c(OC)c3)o2)cc1.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-propoxyphenyl)-1,3-oxazol-5-amine?
The InChIKey is JESCPWOXSBYOKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O8S/c1-4-15-37-22-8-6-21(7-9-22)28-32-30(41(33,34)23-10-12-25-27(19-23)39-17-16-38-25)29(40-28)31-14-13-20-5-11-24(35-2)26(18-20)36-3/h5-12,18-19,31H,4,13-17H2,1-3H3.
What are the key properties of 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-propoxyphenyl)-1,3-oxazol-5-amine?
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-propoxyphenyl)-1,3-oxazol-5-amine has a molecular weight of 580.66 g/mol, XLogP of 5.41, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-propoxyphenyl)-1,3-oxazol-5-amine is sourced from PubChem (CID 16649947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).