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

C21H24N6OS — CID 111952275

IUPAC1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
SMILESC/N=C(/NCc1ccc(-c2nc3ccccc3s2)o1)NCc1c(C)nn(C)c1C
InChIInChI=1S/C21H24N6OS/c1-13-16(14(2)27(4)26-13)12-24-21(22-3)23-11-15-9-10-18(28-15)20-25-17-7-5-6-8-19(17)29-20/h5-10H,11-12H2,1-4H3,(H2,22,23,24)
InChIKeySODBVBVKUOFLPV-UHFFFAOYSA-N
MW408.53 g/mol
LogP3.77
Rot. Bonds5

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

1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine (PubChem CID 111952275) has the molecular formula C21H24N6OS and a molecular weight of 408.53 g/mol. Its IUPAC name is 1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
PubChem CID111952275
Molecular FormulaC21H24N6OS
Molecular Weight408.53 g/mol
Exact Mass408.17
IUPAC Name1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
SMILESC/N=C(/NCc1ccc(-c2nc3ccccc3s2)o1)NCc1c(C)nn(C)c1C
InChIInChI=1S/C21H24N6OS/c1-13-16(14(2)27(4)26-13)12-24-21(22-3)23-11-15-9-10-18(28-15)20-25-17-7-5-6-8-19(17)29-20/h5-10H,11-12H2,1-4H3,(H2,22,23,24)
InChIKeySODBVBVKUOFLPV-UHFFFAOYSA-N
XLogP3.77
TPSA80.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 53.77
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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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine?
The IUPAC name of 1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine (CID 111952275) is 1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine.
What is the SMILES notation for 1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine?
The canonical SMILES for 1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine is C/N=C(/NCc1ccc(-c2nc3ccccc3s2)o1)NCc1c(C)nn(C)c1C.
What is the InChIKey of 1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine?
The InChIKey is SODBVBVKUOFLPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6OS/c1-13-16(14(2)27(4)26-13)12-24-21(22-3)23-11-15-9-10-18(28-15)20-25-17-7-5-6-8-19(17)29-20/h5-10H,11-12H2,1-4H3,(H2,22,23,24).
What are the key properties of 1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine?
1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine has a molecular weight of 408.53 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine is sourced from PubChem (CID 111952275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).