3-(1,3-benzodioxol-5-yl)-N-[2-([1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl)ethyl]propanamide

C16H16N4O3S — CID 110627728

IUPAC3-(1,3-benzodioxol-5-yl)-N-[2-([1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl)ethyl]propanamide
SMILESO=C(CCc1ccc2c(c1)OCO2)NCCc1csc2ncnn12
InChIInChI=1S/C16H16N4O3S/c21-15(4-2-11-1-3-13-14(7-11)23-10-22-13)17-6-5-12-8-24-16-18-9-19-20(12)16/h1,3,7-9H,2,4-6,10H2,(H,17,21)
InChIKeyZYIXJRZCQCIRHD-UHFFFAOYSA-N
MW344.40 g/mol
LogP1.81
Rot. Bonds6

About 3-(1,3-benzodioxol-5-yl)-N-[2-([1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl)ethyl]propanamide

3-(1,3-benzodioxol-5-yl)-N-[2-([1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl)ethyl]propanamide (PubChem CID 110627728) has the molecular formula C16H16N4O3S and a molecular weight of 344.40 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-[2-([1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl)ethyl]propanamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-[2-([1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl)ethyl]propanamide
PubChem CID110627728
Molecular FormulaC16H16N4O3S
Molecular Weight344.40 g/mol
Exact Mass344.09
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-[2-([1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl)ethyl]propanamide
SMILESO=C(CCc1ccc2c(c1)OCO2)NCCc1csc2ncnn12
InChIInChI=1S/C16H16N4O3S/c21-15(4-2-11-1-3-13-14(7-11)23-10-22-13)17-6-5-12-8-24-16-18-9-19-20(12)16/h1,3,7-9H,2,4-6,10H2,(H,17,21)
InChIKeyZYIXJRZCQCIRHD-UHFFFAOYSA-N
XLogP1.81
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[2-([1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl)ethyl]propanamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[2-([1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl)ethyl]propanamide (CID 110627728) is 3-(1,3-benzodioxol-5-yl)-N-[2-([1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl)ethyl]propanamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-[2-([1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl)ethyl]propanamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-[2-([1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl)ethyl]propanamide is O=C(CCc1ccc2c(c1)OCO2)NCCc1csc2ncnn12.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-[2-([1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl)ethyl]propanamide?
The InChIKey is ZYIXJRZCQCIRHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3S/c21-15(4-2-11-1-3-13-14(7-11)23-10-22-13)17-6-5-12-8-24-16-18-9-19-20(12)16/h1,3,7-9H,2,4-6,10H2,(H,17,21).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-[2-([1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl)ethyl]propanamide?
3-(1,3-benzodioxol-5-yl)-N-[2-([1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl)ethyl]propanamide has a molecular weight of 344.40 g/mol, XLogP of 1.81, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-N-[2-([1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl)ethyl]propanamide is sourced from PubChem (CID 110627728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).