2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine

C18H33N5S — CID 111776266

IUPAC2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
SMILESCCN/C(=N\Cc1nc(C)c(C)s1)NCCCN1CCC(C)CC1
InChIInChI=1S/C18H33N5S/c1-5-19-18(21-13-17-22-15(3)16(4)24-17)20-9-6-10-23-11-7-14(2)8-12-23/h14H,5-13H2,1-4H3,(H2,19,20,21)
InChIKeyRCASJSFKAFONOG-UHFFFAOYSA-N
MW351.56 g/mol
LogP2.94
Rot. Bonds7

About 2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine

2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine (PubChem CID 111776266) has the molecular formula C18H33N5S and a molecular weight of 351.56 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
PubChem CID111776266
Molecular FormulaC18H33N5S
Molecular Weight351.56 g/mol
Exact Mass351.25
IUPAC Name2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
SMILESCCN/C(=N\Cc1nc(C)c(C)s1)NCCCN1CCC(C)CC1
InChIInChI=1S/C18H33N5S/c1-5-19-18(21-13-17-22-15(3)16(4)24-17)20-9-6-10-23-11-7-14(2)8-12-23/h14H,5-13H2,1-4H3,(H2,19,20,21)
InChIKeyRCASJSFKAFONOG-UHFFFAOYSA-N
XLogP2.94
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.56
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-(4-methylcyclohexyl)guanidine;hydroiodide
CID 111774241
1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide
CID 111387919
2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-(3-methoxypropyl)guanidine
CID 111770940
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 111774559
1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[2-(4-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
CID 111535531
1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111258880
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-(4-methylpiperidin-1-yl)ethyl]guanidine
CID 109430031
2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 109403148
1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide
CID 111965164
2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111775385
1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111388017
1-ethyl-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111767897

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine?
The IUPAC name of 2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine (CID 111776266) is 2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine.
What is the SMILES notation for 2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine?
The canonical SMILES for 2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine is CCN/C(=N\Cc1nc(C)c(C)s1)NCCCN1CCC(C)CC1.
What is the InChIKey of 2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine?
The InChIKey is RCASJSFKAFONOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N5S/c1-5-19-18(21-13-17-22-15(3)16(4)24-17)20-9-6-10-23-11-7-14(2)8-12-23/h14H,5-13H2,1-4H3,(H2,19,20,21).
What are the key properties of 2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine?
2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine has a molecular weight of 351.56 g/mol, XLogP of 2.94, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine is sourced from PubChem (CID 111776266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).