1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine

C21H29N5O2S — CID 111831649

IUPAC1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine
SMILESCCN/C(=N\CCc1csc(N2CCCC2)n1)NCCc1ccc2c(c1)OCO2
InChIInChI=1S/C21H29N5O2S/c1-2-22-20(23-9-7-16-5-6-18-19(13-16)28-15-27-18)24-10-8-17-14-29-21(25-17)26-11-3-4-12-26/h5-6,13-14H,2-4,7-12,15H2,1H3,(H2,22,23,24)
InChIKeyYYZQGFFOBNDQAS-UHFFFAOYSA-N
MW415.56 g/mol
LogP2.81
Rot. Bonds8

About 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine

1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine (PubChem CID 111831649) has the molecular formula C21H29N5O2S and a molecular weight of 415.56 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine
PubChem CID111831649
Molecular FormulaC21H29N5O2S
Molecular Weight415.56 g/mol
Exact Mass415.20
IUPAC Name1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine
SMILESCCN/C(=N\CCc1csc(N2CCCC2)n1)NCCc1ccc2c(c1)OCO2
InChIInChI=1S/C21H29N5O2S/c1-2-22-20(23-9-7-16-5-6-18-19(13-16)28-15-27-18)24-10-8-17-14-29-21(25-17)26-11-3-4-12-26/h5-6,13-14H,2-4,7-12,15H2,1H3,(H2,22,23,24)
InChIKeyYYZQGFFOBNDQAS-UHFFFAOYSA-N
XLogP2.81
TPSA71.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine 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

1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111831633
1-ethyl-2-propyl-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111829034
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-(3-pyrrolidin-1-ylpropyl)guanidine
CID 111380739
1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111831839
1-ethyl-2-(3-methylbutyl)-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111826407
1-ethyl-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]-2-(3,3,3-trifluoropropyl)guanidine
CID 109472655
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111380292
2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111379294
1-ethyl-2-(3-methoxypropyl)-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111826343
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[2-[methyl(propan-2-yl)amino]ethyl]guanidine
CID 111380429
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]guanidine
CID 111518601
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[2-(furan-2-yl)ethyl]guanidine
CID 111354784

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine (CID 111831649) is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine is CCN/C(=N\CCc1csc(N2CCCC2)n1)NCCc1ccc2c(c1)OCO2.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine?
The InChIKey is YYZQGFFOBNDQAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2S/c1-2-22-20(23-9-7-16-5-6-18-19(13-16)28-15-27-18)24-10-8-17-14-29-21(25-17)26-11-3-4-12-26/h5-6,13-14H,2-4,7-12,15H2,1H3,(H2,22,23,24).
What are the key properties of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine?
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine has a molecular weight of 415.56 g/mol, XLogP of 2.81, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine is sourced from PubChem (CID 111831649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).