N-(1,3-benzodioxol-5-yl)-N'-[(Z)-1-(4-pyrrolidin-1-ylphenyl)-2-sulfanylethenyl]methanimidamide

C20H21N3O2S — CID 142266117

IUPACN-(1,3-benzodioxol-5-yl)-N'-[(Z)-1-(4-pyrrolidin-1-ylphenyl)-2-sulfanylethenyl]methanimidamide
SMILESS/C=C(\N=C\Nc1ccc2c(c1)OCO2)c1ccc(N2CCCC2)cc1
InChIInChI=1S/C20H21N3O2S/c26-12-18(15-3-6-17(7-4-15)23-9-1-2-10-23)22-13-21-16-5-8-19-20(11-16)25-14-24-19/h3-8,11-13,26H,1-2,9-10,14H2,(H,21,22)/b18-12-
InChIKeyUABBHRBUCGZWRL-PDGQHHTCSA-N
MW367.47 g/mol
LogP4.38
Rot. Bonds5

About N-(1,3-benzodioxol-5-yl)-N'-[(Z)-1-(4-pyrrolidin-1-ylphenyl)-2-sulfanylethenyl]methanimidamide

N-(1,3-benzodioxol-5-yl)-N'-[(Z)-1-(4-pyrrolidin-1-ylphenyl)-2-sulfanylethenyl]methanimidamide (PubChem CID 142266117) has the molecular formula C20H21N3O2S and a molecular weight of 367.47 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-N'-[(Z)-1-(4-pyrrolidin-1-ylphenyl)-2-sulfanylethenyl]methanimidamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-N'-[(Z)-1-(4-pyrrolidin-1-ylphenyl)-2-sulfanylethenyl]methanimidamide
PubChem CID142266117
Molecular FormulaC20H21N3O2S
Molecular Weight367.47 g/mol
Exact Mass367.14
IUPAC NameN-(1,3-benzodioxol-5-yl)-N'-[(Z)-1-(4-pyrrolidin-1-ylphenyl)-2-sulfanylethenyl]methanimidamide
SMILESS/C=C(\N=C\Nc1ccc2c(c1)OCO2)c1ccc(N2CCCC2)cc1
InChIInChI=1S/C20H21N3O2S/c26-12-18(15-3-6-17(7-4-15)23-9-1-2-10-23)22-13-21-16-5-8-19-20(11-16)25-14-24-19/h3-8,11-13,26H,1-2,9-10,14H2,(H,21,22)/b18-12-
InChIKeyUABBHRBUCGZWRL-PDGQHHTCSA-N
XLogP4.38
TPSA46.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze N-(1,3-benzodioxol-5-yl)-N'-[(Z)-1-(4-pyrrolidin-1-ylphenyl)-2-sulfanylethenyl]methanimidamide 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'-[(Z)-1-[4-(diethylamino)phenyl]-2-sulfanylethenyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]methanimidamide
CID 142265971
1-(1,3-benzodioxol-5-yl)piperidine
CID 15712176
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 1,3-benzodioxole-5-carboxylate
CID 2496074
[2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 9201384
N-[4-(azepan-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 7582189
N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-pyrrolidin-1-ylphenyl)oxamide
CID 108985031
N-[4-(azepan-1-yl)phenyl]-2-(1,3-benzodioxol-5-ylmethylamino)acetamide
CID 43816680
N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-pyrrolidin-1-ylphenyl)propanediamide
CID 108947251
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-piperidin-1-ylanilino)acetamide
CID 108998857
2-[4-(4-acetylphenyl)piperazin-1-yl]-N-(1,3-benzodioxol-5-yl)acetamide
CID 1443738
4-(1,3-benzodioxol-5-yl)-N-(4-piperidin-1-ylphenyl)-1,3-thiazol-2-amine
CID 58910672
N-(2-methyl-4-pyrrolidin-1-ylphenyl)-1,3-benzodioxole-5-carboxamide
CID 42157747

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-N'-[(Z)-1-(4-pyrrolidin-1-ylphenyl)-2-sulfanylethenyl]methanimidamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-N'-[(Z)-1-(4-pyrrolidin-1-ylphenyl)-2-sulfanylethenyl]methanimidamide (CID 142266117) is N-(1,3-benzodioxol-5-yl)-N'-[(Z)-1-(4-pyrrolidin-1-ylphenyl)-2-sulfanylethenyl]methanimidamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-N'-[(Z)-1-(4-pyrrolidin-1-ylphenyl)-2-sulfanylethenyl]methanimidamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-N'-[(Z)-1-(4-pyrrolidin-1-ylphenyl)-2-sulfanylethenyl]methanimidamide is S/C=C(\N=C\Nc1ccc2c(c1)OCO2)c1ccc(N2CCCC2)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-N'-[(Z)-1-(4-pyrrolidin-1-ylphenyl)-2-sulfanylethenyl]methanimidamide?
The InChIKey is UABBHRBUCGZWRL-PDGQHHTCSA-N. The full InChI is InChI=1S/C20H21N3O2S/c26-12-18(15-3-6-17(7-4-15)23-9-1-2-10-23)22-13-21-16-5-8-19-20(11-16)25-14-24-19/h3-8,11-13,26H,1-2,9-10,14H2,(H,21,22)/b18-12-.
What are the key properties of N-(1,3-benzodioxol-5-yl)-N'-[(Z)-1-(4-pyrrolidin-1-ylphenyl)-2-sulfanylethenyl]methanimidamide?
N-(1,3-benzodioxol-5-yl)-N'-[(Z)-1-(4-pyrrolidin-1-ylphenyl)-2-sulfanylethenyl]methanimidamide has a molecular weight of 367.47 g/mol, XLogP of 4.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-N'-[(Z)-1-(4-pyrrolidin-1-ylphenyl)-2-sulfanylethenyl]methanimidamide is sourced from PubChem (CID 142266117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).