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

C20H27N5O2S — CID 111831633

IUPAC1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine
SMILESC/N=C(/NCCc1ccc2c(c1)OCO2)NCCc1csc(N2CCCC2)n1
InChIInChI=1S/C20H27N5O2S/c1-21-19(22-8-6-15-4-5-17-18(12-15)27-14-26-17)23-9-7-16-13-28-20(24-16)25-10-2-3-11-25/h4-5,12-13H,2-3,6-11,14H2,1H3,(H2,21,22,23)
InChIKeyXXCBINWLJVGPHR-UHFFFAOYSA-N
MW401.54 g/mol
LogP2.42
Rot. Bonds7

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

1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine (PubChem CID 111831633) has the molecular formula C20H27N5O2S and a molecular weight of 401.54 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine
PubChem CID111831633
Molecular FormulaC20H27N5O2S
Molecular Weight401.54 g/mol
Exact Mass401.19
IUPAC Name1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine
SMILESC/N=C(/NCCc1ccc2c(c1)OCO2)NCCc1csc(N2CCCC2)n1
InChIInChI=1S/C20H27N5O2S/c1-21-19(22-8-6-15-4-5-17-18(12-15)27-14-26-17)23-9-7-16-13-28-20(24-16)25-10-2-3-11-25/h4-5,12-13H,2-3,6-11,14H2,1H3,(H2,21,22,23)
InChIKeyXXCBINWLJVGPHR-UHFFFAOYSA-N
XLogP2.42
TPSA71.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.54
LogP ≤ 52.42
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'}

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Related Compounds

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
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-methylguanidine
CID 111380405
1-(3-methoxypropyl)-2-methyl-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111826321
1-(2-methoxyethyl)-2-methyl-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111825953
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111831251
2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111829956
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-prop-2-ynylguanidine
CID 111379227
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111193848
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-methylguanidine;hydroiodide
CID 111379966
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111839420
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 109428918
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111688591

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine?
The IUPAC name of 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) is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[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]-2-methyl-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine is C/N=C(/NCCc1ccc2c(c1)OCO2)NCCc1csc(N2CCCC2)n1.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine?
The InChIKey is XXCBINWLJVGPHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O2S/c1-21-19(22-8-6-15-4-5-17-18(12-15)27-14-26-17)23-9-7-16-13-28-20(24-16)25-10-2-3-11-25/h4-5,12-13H,2-3,6-11,14H2,1H3,(H2,21,22,23).
What are the key properties of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine?
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine has a molecular weight of 401.54 g/mol, XLogP of 2.42, 7 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]-2-methyl-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine is sourced from PubChem (CID 111831633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).