1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[(3-pyrazol-1-ylphenyl)methyl]guanidine

C20H26N6OS — CID 109454528

IUPAC1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[(3-pyrazol-1-ylphenyl)methyl]guanidine
SMILESC/N=C(/NCc1cccc(-n2cccn2)c1)N(C)Cc1csc(C(C)OC)n1
InChIInChI=1S/C20H26N6OS/c1-15(27-4)19-24-17(14-28-19)13-25(3)20(21-2)22-12-16-7-5-8-18(11-16)26-10-6-9-23-26/h5-11,14-15H,12-13H2,1-4H3,(H,21,22)
InChIKeyRRVBAJZRTHTVGC-UHFFFAOYSA-N
MW398.54 g/mol
LogP3.24
Rot. Bonds7

About 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[(3-pyrazol-1-ylphenyl)methyl]guanidine

1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[(3-pyrazol-1-ylphenyl)methyl]guanidine (PubChem CID 109454528) has the molecular formula C20H26N6OS and a molecular weight of 398.54 g/mol. Its IUPAC name is 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[(3-pyrazol-1-ylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[(3-pyrazol-1-ylphenyl)methyl]guanidine
PubChem CID109454528
Molecular FormulaC20H26N6OS
Molecular Weight398.54 g/mol
Exact Mass398.19
IUPAC Name1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[(3-pyrazol-1-ylphenyl)methyl]guanidine
SMILESC/N=C(/NCc1cccc(-n2cccn2)c1)N(C)Cc1csc(C(C)OC)n1
InChIInChI=1S/C20H26N6OS/c1-15(27-4)19-24-17(14-28-19)13-25(3)20(21-2)22-12-16-7-5-8-18(11-16)26-10-6-9-23-26/h5-11,14-15H,12-13H2,1-4H3,(H,21,22)
InChIKeyRRVBAJZRTHTVGC-UHFFFAOYSA-N
XLogP3.24
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.54
LogP ≤ 53.24
H-Bond Donors ≤ 51
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

3-[(3-chlorophenyl)methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine
CID 109455036
3-[(3-chlorophenyl)methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 109455035
3-[(3-fluorophenyl)methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 109455691
1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 109455458
3-[(3-bromo-4-methoxyphenyl)methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 109455025
1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[[2-(2-phenylethyl)-1,3-thiazol-4-yl]methyl]guanidine
CID 109455970
3-[2-(2,6-dichlorophenyl)propyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine
CID 109455008
N-[4-[[[N-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]butanamide
CID 109454648
3-[2-(4-fluorophenyl)ethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine
CID 109454626
1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-3-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 109455401
1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-3-[2-(3-methoxyphenoxy)ethyl]-1,2-dimethylguanidine
CID 109455442
3-(2-benzylsulfinylethyl)-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine
CID 109456358

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[(3-pyrazol-1-ylphenyl)methyl]guanidine?
The IUPAC name of 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[(3-pyrazol-1-ylphenyl)methyl]guanidine (CID 109454528) is 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[(3-pyrazol-1-ylphenyl)methyl]guanidine.
What is the SMILES notation for 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[(3-pyrazol-1-ylphenyl)methyl]guanidine?
The canonical SMILES for 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[(3-pyrazol-1-ylphenyl)methyl]guanidine is C/N=C(/NCc1cccc(-n2cccn2)c1)N(C)Cc1csc(C(C)OC)n1.
What is the InChIKey of 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[(3-pyrazol-1-ylphenyl)methyl]guanidine?
The InChIKey is RRVBAJZRTHTVGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6OS/c1-15(27-4)19-24-17(14-28-19)13-25(3)20(21-2)22-12-16-7-5-8-18(11-16)26-10-6-9-23-26/h5-11,14-15H,12-13H2,1-4H3,(H,21,22).
What are the key properties of 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[(3-pyrazol-1-ylphenyl)methyl]guanidine?
1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[(3-pyrazol-1-ylphenyl)methyl]guanidine has a molecular weight of 398.54 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[(3-pyrazol-1-ylphenyl)methyl]guanidine is sourced from PubChem (CID 109454528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).