N-(1,3-benzodioxol-5-ylmethyl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide

C14H16N2O4S — CID 18108119

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
SMILESO=C(CCN1CCSC1=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C14H16N2O4S/c17-13(3-4-16-5-6-21-14(16)18)15-8-10-1-2-11-12(7-10)20-9-19-11/h1-2,7H,3-6,8-9H2,(H,15,17)
InChIKeyWVQBRPRNXKPEFU-UHFFFAOYSA-N
MW308.36 g/mol
LogP1.59
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide

N-(1,3-benzodioxol-5-ylmethyl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide (PubChem CID 18108119) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
PubChem CID18108119
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
SMILESO=C(CCN1CCSC1=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C14H16N2O4S/c17-13(3-4-16-5-6-21-14(16)18)15-8-10-1-2-11-12(7-10)20-9-19-11/h1-2,7H,3-6,8-9H2,(H,15,17)
InChIKeyWVQBRPRNXKPEFU-UHFFFAOYSA-N
XLogP1.59
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze N-(1,3-benzodioxol-5-ylmethyl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide with MolForge

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

Launch Full Analysis

Related Compounds

N-[[4-(hydroxymethyl)phenyl]methyl]-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 107232666
N-(1,3-benzodioxol-5-ylmethyl)-3-(2,5-dioxopyrrolidin-1-yl)propanamide
CID 9036242
N-(1,3-benzodioxol-5-ylmethyl)-3-(4-benzyl-2,3-dioxopiperazin-1-yl)propanamide
CID 46344339
N-[(3-chlorophenyl)methyl]-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 17400594
N-(1,3-benzodioxol-5-ylmethyl)-3-pyrrol-1-ylpropanamide
CID 3238528
methyl 2-methoxy-5-[[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]methyl]benzoate
CID 18113018
N-(1,3-benzodioxol-5-ylmethyl)-3-(1,1-dioxothiazinan-2-yl)propanamide
CID 110687848
N-(1,3-benzodioxol-5-ylmethyl)-4-hydroxybutanamide
CID 2810954
3-amino-N-(1,3-benzodioxol-5-ylmethyl)propanamide;hydrochloride
CID 51051992
N-(1,3-benzodioxol-5-ylmethyl)-3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanamide
CID 9452818
N-(1,3-benzodioxol-5-ylmethyl)-3-(propylamino)propanamide
CID 109011504
N-(1,3-benzodioxol-5-ylmethyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 109022602

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide (CID 18108119) is N-(1,3-benzodioxol-5-ylmethyl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide is O=C(CCN1CCSC1=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide?
The InChIKey is WVQBRPRNXKPEFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S/c17-13(3-4-16-5-6-21-14(16)18)15-8-10-1-2-11-12(7-10)20-9-19-11/h1-2,7H,3-6,8-9H2,(H,15,17).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide?
N-(1,3-benzodioxol-5-ylmethyl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide has a molecular weight of 308.36 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide is sourced from PubChem (CID 18108119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).