1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methylguanidine

C20H29FN6S — CID 111533879

IUPAC1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methylguanidine
SMILESCCc1cnc(CN/C(=N\C)NCCN2CCN(c3ccc(F)cc3)CC2)s1
InChIInChI=1S/C20H29FN6S/c1-3-18-14-24-19(28-18)15-25-20(22-2)23-8-9-26-10-12-27(13-11-26)17-6-4-16(21)5-7-17/h4-7,14H,3,8-13,15H2,1-2H3,(H2,22,23,25)
InChIKeySNJDCWGJFVMDCV-UHFFFAOYSA-N
MW404.56 g/mol
LogP2.33
Rot. Bonds7

About 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methylguanidine

1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methylguanidine (PubChem CID 111533879) has the molecular formula C20H29FN6S and a molecular weight of 404.56 g/mol. Its IUPAC name is 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methylguanidine
PubChem CID111533879
Molecular FormulaC20H29FN6S
Molecular Weight404.56 g/mol
Exact Mass404.22
IUPAC Name1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methylguanidine
SMILESCCc1cnc(CN/C(=N\C)NCCN2CCN(c3ccc(F)cc3)CC2)s1
InChIInChI=1S/C20H29FN6S/c1-3-18-14-24-19(28-18)15-25-20(22-2)23-8-9-26-10-12-27(13-11-26)17-6-4-16(21)5-7-17/h4-7,14H,3,8-13,15H2,1-2H3,(H2,22,23,25)
InChIKeySNJDCWGJFVMDCV-UHFFFAOYSA-N
XLogP2.33
TPSA55.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 52.33
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-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
CID 111534248
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine
CID 111534222
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
CID 111533926
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine;hydroiodide
CID 111535249
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine
CID 111534886
tert-butyl 4-[2-[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]piperazine-1-carboxylate
CID 111535871
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
CID 111531595
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111512881
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[[1-(4-fluorophenyl)cyclobutyl]methyl]-2-methylguanidine;hydroiodide
CID 111535681
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-methylguanidine
CID 111535720
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine
CID 111532663
1-[2-(5-bromothiophen-2-yl)ethyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine
CID 111533779

Frequently Asked Questions

What is the IUPAC name of 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methylguanidine?
The IUPAC name of 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methylguanidine (CID 111533879) is 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methylguanidine?
The canonical SMILES for 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methylguanidine is CCc1cnc(CN/C(=N\C)NCCN2CCN(c3ccc(F)cc3)CC2)s1.
What is the InChIKey of 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methylguanidine?
The InChIKey is SNJDCWGJFVMDCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29FN6S/c1-3-18-14-24-19(28-18)15-25-20(22-2)23-8-9-26-10-12-27(13-11-26)17-6-4-16(21)5-7-17/h4-7,14H,3,8-13,15H2,1-2H3,(H2,22,23,25).
What are the key properties of 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methylguanidine?
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methylguanidine has a molecular weight of 404.56 g/mol, XLogP of 2.33, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methylguanidine is sourced from PubChem (CID 111533879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).