N'-(1,3-benzodioxol-5-yl)-N-(3-methyl-1,3-thiazolidin-2-ylidene)morpholine-4-carboximidamide

C16H20N4O3S — CID 54521160

IUPACN'-(1,3-benzodioxol-5-yl)-N-(3-methyl-1,3-thiazolidin-2-ylidene)morpholine-4-carboximidamide
SMILESCN1CCSC1=N/C(=N\c1ccc2c(c1)OCO2)N1CCOCC1
InChIInChI=1S/C16H20N4O3S/c1-19-6-9-24-16(19)18-15(20-4-7-21-8-5-20)17-12-2-3-13-14(10-12)23-11-22-13/h2-3,10H,4-9,11H2,1H3/b17-15+,18-16?
InChIKeyYPXXGBUSOGMEFD-WIMRMNCLSA-N
MW348.43 g/mol
LogP1.77
Rot. Bonds1

About N'-(1,3-benzodioxol-5-yl)-N-(3-methyl-1,3-thiazolidin-2-ylidene)morpholine-4-carboximidamide

N'-(1,3-benzodioxol-5-yl)-N-(3-methyl-1,3-thiazolidin-2-ylidene)morpholine-4-carboximidamide (PubChem CID 54521160) has the molecular formula C16H20N4O3S and a molecular weight of 348.43 g/mol. Its IUPAC name is N'-(1,3-benzodioxol-5-yl)-N-(3-methyl-1,3-thiazolidin-2-ylidene)morpholine-4-carboximidamide.

Molecular Properties

Compound NameN'-(1,3-benzodioxol-5-yl)-N-(3-methyl-1,3-thiazolidin-2-ylidene)morpholine-4-carboximidamide
PubChem CID54521160
Molecular FormulaC16H20N4O3S
Molecular Weight348.43 g/mol
Exact Mass348.13
IUPAC NameN'-(1,3-benzodioxol-5-yl)-N-(3-methyl-1,3-thiazolidin-2-ylidene)morpholine-4-carboximidamide
SMILESCN1CCSC1=N/C(=N\c1ccc2c(c1)OCO2)N1CCOCC1
InChIInChI=1S/C16H20N4O3S/c1-19-6-9-24-16(19)18-15(20-4-7-21-8-5-20)17-12-2-3-13-14(10-12)23-11-22-13/h2-3,10H,4-9,11H2,1H3/b17-15+,18-16?
InChIKeyYPXXGBUSOGMEFD-WIMRMNCLSA-N
XLogP1.77
TPSA58.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N'-(1,3-benzodioxol-5-yl)-N-(3-methyl-1,3-thiazolidin-2-ylidene)morpholine-4-carboximidamide 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)-N-(3-methyl-1,3-thiazolidin-2-ylidene)morpholine-4-carboximidamide?
The IUPAC name of N'-(1,3-benzodioxol-5-yl)-N-(3-methyl-1,3-thiazolidin-2-ylidene)morpholine-4-carboximidamide (CID 54521160) is N'-(1,3-benzodioxol-5-yl)-N-(3-methyl-1,3-thiazolidin-2-ylidene)morpholine-4-carboximidamide.
What is the SMILES notation for N'-(1,3-benzodioxol-5-yl)-N-(3-methyl-1,3-thiazolidin-2-ylidene)morpholine-4-carboximidamide?
The canonical SMILES for N'-(1,3-benzodioxol-5-yl)-N-(3-methyl-1,3-thiazolidin-2-ylidene)morpholine-4-carboximidamide is CN1CCSC1=N/C(=N\c1ccc2c(c1)OCO2)N1CCOCC1.
What is the InChIKey of N'-(1,3-benzodioxol-5-yl)-N-(3-methyl-1,3-thiazolidin-2-ylidene)morpholine-4-carboximidamide?
The InChIKey is YPXXGBUSOGMEFD-WIMRMNCLSA-N. The full InChI is InChI=1S/C16H20N4O3S/c1-19-6-9-24-16(19)18-15(20-4-7-21-8-5-20)17-12-2-3-13-14(10-12)23-11-22-13/h2-3,10H,4-9,11H2,1H3/b17-15+,18-16?.
What are the key properties of N'-(1,3-benzodioxol-5-yl)-N-(3-methyl-1,3-thiazolidin-2-ylidene)morpholine-4-carboximidamide?
N'-(1,3-benzodioxol-5-yl)-N-(3-methyl-1,3-thiazolidin-2-ylidene)morpholine-4-carboximidamide has a molecular weight of 348.43 g/mol, XLogP of 1.77, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1,3-benzodioxol-5-yl)-N-(3-methyl-1,3-thiazolidin-2-ylidene)morpholine-4-carboximidamide is sourced from PubChem (CID 54521160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).