N-(1,3-benzodioxol-5-yl)-2-(1,3-benzothiazol-2-ylsulfanyl)propanamide

C17H14N2O3S2 — CID 15945426

IUPACN-(1,3-benzodioxol-5-yl)-2-(1,3-benzothiazol-2-ylsulfanyl)propanamide
SMILESCC(Sc1nc2ccccc2s1)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C17H14N2O3S2/c1-10(23-17-19-12-4-2-3-5-15(12)24-17)16(20)18-11-6-7-13-14(8-11)22-9-21-13/h2-8,10H,9H2,1H3,(H,18,20)
InChIKeyWPQMQABWJUHRON-UHFFFAOYSA-N
MW358.44 g/mol
LogP4.14
Rot. Bonds4

About N-(1,3-benzodioxol-5-yl)-2-(1,3-benzothiazol-2-ylsulfanyl)propanamide

N-(1,3-benzodioxol-5-yl)-2-(1,3-benzothiazol-2-ylsulfanyl)propanamide (PubChem CID 15945426) has the molecular formula C17H14N2O3S2 and a molecular weight of 358.44 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-(1,3-benzothiazol-2-ylsulfanyl)propanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-(1,3-benzothiazol-2-ylsulfanyl)propanamide
PubChem CID15945426
Molecular FormulaC17H14N2O3S2
Molecular Weight358.44 g/mol
Exact Mass358.04
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-(1,3-benzothiazol-2-ylsulfanyl)propanamide
SMILESCC(Sc1nc2ccccc2s1)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C17H14N2O3S2/c1-10(23-17-19-12-4-2-3-5-15(12)24-17)16(20)18-11-6-7-13-14(8-11)22-9-21-13/h2-8,10H,9H2,1H3,(H,18,20)
InChIKeyWPQMQABWJUHRON-UHFFFAOYSA-N
XLogP4.14
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(1,3-benzodioxol-5-yl)-2-(1,3-benzothiazol-2-ylsulfanyl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(1,3-benzothiazol-2-ylsulfanyl)propanamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(1,3-benzothiazol-2-ylsulfanyl)propanamide (CID 15945426) is N-(1,3-benzodioxol-5-yl)-2-(1,3-benzothiazol-2-ylsulfanyl)propanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-(1,3-benzothiazol-2-ylsulfanyl)propanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-(1,3-benzothiazol-2-ylsulfanyl)propanamide is CC(Sc1nc2ccccc2s1)C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-(1,3-benzothiazol-2-ylsulfanyl)propanamide?
The InChIKey is WPQMQABWJUHRON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3S2/c1-10(23-17-19-12-4-2-3-5-15(12)24-17)16(20)18-11-6-7-13-14(8-11)22-9-21-13/h2-8,10H,9H2,1H3,(H,18,20).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-(1,3-benzothiazol-2-ylsulfanyl)propanamide?
N-(1,3-benzodioxol-5-yl)-2-(1,3-benzothiazol-2-ylsulfanyl)propanamide has a molecular weight of 358.44 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-(1,3-benzothiazol-2-ylsulfanyl)propanamide is sourced from PubChem (CID 15945426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).