4-(1,3-benzodioxol-5-yl)-3-(3-chlorothiophen-2-yl)-1,2-oxazol-5-amine

C14H9ClN2O3S — CID 80645078

IUPAC4-(1,3-benzodioxol-5-yl)-3-(3-chlorothiophen-2-yl)-1,2-oxazol-5-amine
SMILESNc1onc(-c2sccc2Cl)c1-c1ccc2c(c1)OCO2
InChIInChI=1S/C14H9ClN2O3S/c15-8-3-4-21-13(8)12-11(14(16)20-17-12)7-1-2-9-10(5-7)19-6-18-9/h1-5H,6,16H2
InChIKeyLJWOJNKEOJABPD-UHFFFAOYSA-N
MW320.76 g/mol
LogP4.03
Rot. Bonds2

About 4-(1,3-benzodioxol-5-yl)-3-(3-chlorothiophen-2-yl)-1,2-oxazol-5-amine

4-(1,3-benzodioxol-5-yl)-3-(3-chlorothiophen-2-yl)-1,2-oxazol-5-amine (PubChem CID 80645078) has the molecular formula C14H9ClN2O3S and a molecular weight of 320.76 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-3-(3-chlorothiophen-2-yl)-1,2-oxazol-5-amine.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-3-(3-chlorothiophen-2-yl)-1,2-oxazol-5-amine
PubChem CID80645078
Molecular FormulaC14H9ClN2O3S
Molecular Weight320.76 g/mol
Exact Mass320.00
IUPAC Name4-(1,3-benzodioxol-5-yl)-3-(3-chlorothiophen-2-yl)-1,2-oxazol-5-amine
SMILESNc1onc(-c2sccc2Cl)c1-c1ccc2c(c1)OCO2
InChIInChI=1S/C14H9ClN2O3S/c15-8-3-4-21-13(8)12-11(14(16)20-17-12)7-1-2-9-10(5-7)19-6-18-9/h1-5H,6,16H2
InChIKeyLJWOJNKEOJABPD-UHFFFAOYSA-N
XLogP4.03
TPSA70.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.76
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-3-(3-chlorothiophen-2-yl)-1,2-oxazol-5-amine?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-3-(3-chlorothiophen-2-yl)-1,2-oxazol-5-amine (CID 80645078) is 4-(1,3-benzodioxol-5-yl)-3-(3-chlorothiophen-2-yl)-1,2-oxazol-5-amine.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-3-(3-chlorothiophen-2-yl)-1,2-oxazol-5-amine?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-3-(3-chlorothiophen-2-yl)-1,2-oxazol-5-amine is Nc1onc(-c2sccc2Cl)c1-c1ccc2c(c1)OCO2.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-3-(3-chlorothiophen-2-yl)-1,2-oxazol-5-amine?
The InChIKey is LJWOJNKEOJABPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClN2O3S/c15-8-3-4-21-13(8)12-11(14(16)20-17-12)7-1-2-9-10(5-7)19-6-18-9/h1-5H,6,16H2.
What are the key properties of 4-(1,3-benzodioxol-5-yl)-3-(3-chlorothiophen-2-yl)-1,2-oxazol-5-amine?
4-(1,3-benzodioxol-5-yl)-3-(3-chlorothiophen-2-yl)-1,2-oxazol-5-amine has a molecular weight of 320.76 g/mol, XLogP of 4.03, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-3-(3-chlorothiophen-2-yl)-1,2-oxazol-5-amine is sourced from PubChem (CID 80645078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).