1-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine

C17H21ClN6S — CID 119151623

IUPAC1-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
SMILESC/N=C(/NCc1nc2cc(Cl)ccc2s1)NCc1c(C)nn(C)c1C
InChIInChI=1S/C17H21ClN6S/c1-10-13(11(2)24(4)23-10)8-20-17(19-3)21-9-16-22-14-7-12(18)5-6-15(14)25-16/h5-7H,8-9H2,1-4H3,(H2,19,20,21)
InChIKeyUWANUBHKGRJUGB-UHFFFAOYSA-N
MW376.92 g/mol
LogP3.17
Rot. Bonds4

About 1-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine

1-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine (PubChem CID 119151623) has the molecular formula C17H21ClN6S and a molecular weight of 376.92 g/mol. Its IUPAC name is 1-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
PubChem CID119151623
Molecular FormulaC17H21ClN6S
Molecular Weight376.92 g/mol
Exact Mass376.12
IUPAC Name1-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
SMILESC/N=C(/NCc1nc2cc(Cl)ccc2s1)NCc1c(C)nn(C)c1C
InChIInChI=1S/C17H21ClN6S/c1-10-13(11(2)24(4)23-10)8-20-17(19-3)21-9-16-22-14-7-12(18)5-6-15(14)25-16/h5-7H,8-9H2,1-4H3,(H2,19,20,21)
InChIKeyUWANUBHKGRJUGB-UHFFFAOYSA-N
XLogP3.17
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.92
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 119151683
1-tert-butyl-3-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2-methylguanidine
CID 119116065
1-[2-(4-chlorophenyl)-2-methylpropyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111951232
1-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 119129959
1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111952275
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 119153664
1-(1-acetylpiperidin-4-yl)-3-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 119133434
1-[(4-chlorophenyl)methyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
CID 111130994
1-[[1-(4-chlorophenyl)cyclobutyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111952109
1-[(2-fluorophenyl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111783617
2-methyl-1-[(1-methylbenzimidazol-2-yl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111952181
2-methyl-1-propyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111782738

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine?
The IUPAC name of 1-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine (CID 119151623) is 1-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine.
What is the SMILES notation for 1-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine?
The canonical SMILES for 1-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine is C/N=C(/NCc1nc2cc(Cl)ccc2s1)NCc1c(C)nn(C)c1C.
What is the InChIKey of 1-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine?
The InChIKey is UWANUBHKGRJUGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN6S/c1-10-13(11(2)24(4)23-10)8-20-17(19-3)21-9-16-22-14-7-12(18)5-6-15(14)25-16/h5-7H,8-9H2,1-4H3,(H2,19,20,21).
What are the key properties of 1-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine?
1-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine has a molecular weight of 376.92 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine is sourced from PubChem (CID 119151623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).