4-(1,3-benzodioxol-5-yloxymethyl)-N-propylthiadiazol-5-amine

C13H15N3O3S — CID 62193091

IUPAC4-(1,3-benzodioxol-5-yloxymethyl)-N-propylthiadiazol-5-amine
SMILESCCCNc1snnc1COc1ccc2c(c1)OCO2
InChIInChI=1S/C13H15N3O3S/c1-2-5-14-13-10(15-16-20-13)7-17-9-3-4-11-12(6-9)19-8-18-11/h3-4,6,14H,2,5,7-8H2,1H3
InChIKeyNVONGMVFPYKKHR-UHFFFAOYSA-N
MW293.35 g/mol
LogP2.67
Rot. Bonds6

About 4-(1,3-benzodioxol-5-yloxymethyl)-N-propylthiadiazol-5-amine

4-(1,3-benzodioxol-5-yloxymethyl)-N-propylthiadiazol-5-amine (PubChem CID 62193091) has the molecular formula C13H15N3O3S and a molecular weight of 293.35 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yloxymethyl)-N-propylthiadiazol-5-amine.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yloxymethyl)-N-propylthiadiazol-5-amine
PubChem CID62193091
Molecular FormulaC13H15N3O3S
Molecular Weight293.35 g/mol
Exact Mass293.08
IUPAC Name4-(1,3-benzodioxol-5-yloxymethyl)-N-propylthiadiazol-5-amine
SMILESCCCNc1snnc1COc1ccc2c(c1)OCO2
InChIInChI=1S/C13H15N3O3S/c1-2-5-14-13-10(15-16-20-13)7-17-9-3-4-11-12(6-9)19-8-18-11/h3-4,6,14H,2,5,7-8H2,1H3
InChIKeyNVONGMVFPYKKHR-UHFFFAOYSA-N
XLogP2.67
TPSA65.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yloxymethyl)-N-propylthiadiazol-5-amine?
The IUPAC name of 4-(1,3-benzodioxol-5-yloxymethyl)-N-propylthiadiazol-5-amine (CID 62193091) is 4-(1,3-benzodioxol-5-yloxymethyl)-N-propylthiadiazol-5-amine.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yloxymethyl)-N-propylthiadiazol-5-amine?
The canonical SMILES for 4-(1,3-benzodioxol-5-yloxymethyl)-N-propylthiadiazol-5-amine is CCCNc1snnc1COc1ccc2c(c1)OCO2.
What is the InChIKey of 4-(1,3-benzodioxol-5-yloxymethyl)-N-propylthiadiazol-5-amine?
The InChIKey is NVONGMVFPYKKHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3S/c1-2-5-14-13-10(15-16-20-13)7-17-9-3-4-11-12(6-9)19-8-18-11/h3-4,6,14H,2,5,7-8H2,1H3.
What are the key properties of 4-(1,3-benzodioxol-5-yloxymethyl)-N-propylthiadiazol-5-amine?
4-(1,3-benzodioxol-5-yloxymethyl)-N-propylthiadiazol-5-amine has a molecular weight of 293.35 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yloxymethyl)-N-propylthiadiazol-5-amine is sourced from PubChem (CID 62193091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).