1-cyclobutyl-2-[[2-(methoxymethyl)-5-phenyl-1,3-thiazol-4-yl]methyl]guanidine

C17H22N4OS — CID 166237935

IUPAC1-cyclobutyl-2-[[2-(methoxymethyl)-5-phenyl-1,3-thiazol-4-yl]methyl]guanidine
SMILESCOCc1nc(C/N=C(\N)NC2CCC2)c(-c2ccccc2)s1
InChIInChI=1S/C17H22N4OS/c1-22-11-15-21-14(10-19-17(18)20-13-8-5-9-13)16(23-15)12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-11H2,1H3,(H3,18,19,20)
InChIKeyDWNACZFJKFPASQ-UHFFFAOYSA-N
MW330.46 g/mol
LogP2.91
Rot. Bonds6

About 1-cyclobutyl-2-[[2-(methoxymethyl)-5-phenyl-1,3-thiazol-4-yl]methyl]guanidine

1-cyclobutyl-2-[[2-(methoxymethyl)-5-phenyl-1,3-thiazol-4-yl]methyl]guanidine (PubChem CID 166237935) has the molecular formula C17H22N4OS and a molecular weight of 330.46 g/mol. Its IUPAC name is 1-cyclobutyl-2-[[2-(methoxymethyl)-5-phenyl-1,3-thiazol-4-yl]methyl]guanidine.

Molecular Properties

Compound Name1-cyclobutyl-2-[[2-(methoxymethyl)-5-phenyl-1,3-thiazol-4-yl]methyl]guanidine
PubChem CID166237935
Molecular FormulaC17H22N4OS
Molecular Weight330.46 g/mol
Exact Mass330.15
IUPAC Name1-cyclobutyl-2-[[2-(methoxymethyl)-5-phenyl-1,3-thiazol-4-yl]methyl]guanidine
SMILESCOCc1nc(C/N=C(\N)NC2CCC2)c(-c2ccccc2)s1
InChIInChI=1S/C17H22N4OS/c1-22-11-15-21-14(10-19-17(18)20-13-8-5-9-13)16(23-15)12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-11H2,1H3,(H3,18,19,20)
InChIKeyDWNACZFJKFPASQ-UHFFFAOYSA-N
XLogP2.91
TPSA72.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.46
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-cyclobutyl-2-[[2-(methoxymethyl)-5-phenyl-1,3-thiazol-4-yl]methyl]guanidine?
The IUPAC name of 1-cyclobutyl-2-[[2-(methoxymethyl)-5-phenyl-1,3-thiazol-4-yl]methyl]guanidine (CID 166237935) is 1-cyclobutyl-2-[[2-(methoxymethyl)-5-phenyl-1,3-thiazol-4-yl]methyl]guanidine.
What is the SMILES notation for 1-cyclobutyl-2-[[2-(methoxymethyl)-5-phenyl-1,3-thiazol-4-yl]methyl]guanidine?
The canonical SMILES for 1-cyclobutyl-2-[[2-(methoxymethyl)-5-phenyl-1,3-thiazol-4-yl]methyl]guanidine is COCc1nc(C/N=C(\N)NC2CCC2)c(-c2ccccc2)s1.
What is the InChIKey of 1-cyclobutyl-2-[[2-(methoxymethyl)-5-phenyl-1,3-thiazol-4-yl]methyl]guanidine?
The InChIKey is DWNACZFJKFPASQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4OS/c1-22-11-15-21-14(10-19-17(18)20-13-8-5-9-13)16(23-15)12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-11H2,1H3,(H3,18,19,20).
What are the key properties of 1-cyclobutyl-2-[[2-(methoxymethyl)-5-phenyl-1,3-thiazol-4-yl]methyl]guanidine?
1-cyclobutyl-2-[[2-(methoxymethyl)-5-phenyl-1,3-thiazol-4-yl]methyl]guanidine has a molecular weight of 330.46 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutyl-2-[[2-(methoxymethyl)-5-phenyl-1,3-thiazol-4-yl]methyl]guanidine is sourced from PubChem (CID 166237935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).