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

C17H28F3N5S — CID 111616956

IUPAC2-methyl-1-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
SMILESC/N=C(\NCc1nc(C(F)(F)F)cs1)NCC(C)(C)N1CCCC(C)C1
InChIInChI=1S/C17H28F3N5S/c1-12-6-5-7-25(9-12)16(2,3)11-23-15(21-4)22-8-14-24-13(10-26-14)17(18,19)20/h10,12H,5-9,11H2,1-4H3,(H2,21,22,23)
InChIKeyICGGSMDMHVOLRI-UHFFFAOYSA-N
MW391.51 g/mol
LogP3.34
Rot. Bonds5

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

2-methyl-1-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine (PubChem CID 111616956) has the molecular formula C17H28F3N5S and a molecular weight of 391.51 g/mol. Its IUPAC name is 2-methyl-1-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
PubChem CID111616956
Molecular FormulaC17H28F3N5S
Molecular Weight391.51 g/mol
Exact Mass391.20
IUPAC Name2-methyl-1-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
SMILESC/N=C(\NCc1nc(C(F)(F)F)cs1)NCC(C)(C)N1CCCC(C)C1
InChIInChI=1S/C17H28F3N5S/c1-12-6-5-7-25(9-12)16(2,3)11-23-15(21-4)22-8-14-24-13(10-26-14)17(18,19)20/h10,12H,5-9,11H2,1-4H3,(H2,21,22,23)
InChIKeyICGGSMDMHVOLRI-UHFFFAOYSA-N
XLogP3.34
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 53.34
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'}

Analyze 2-methyl-1-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-1-[2-(3-methylpiperidin-1-yl)ethyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111689336
tert-butyl 3-[[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111617314
2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111616992
2-methyl-1-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111934768
1-[(2-hydroxycyclopentyl)methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 119154920
2-methyl-1-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111705623
1-(2-methoxy-2-methylpropyl)-2-methyl-3-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]guanidine
CID 111607295
2-methyl-1-[2-(2-methylpiperidin-1-yl)ethyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111616379
1,2-dimethyl-3-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]guanidine
CID 86777122
tert-butyl 4-[[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111617919
2-methyl-1-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111586361
2-methyl-1-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111616530

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
The IUPAC name of 2-methyl-1-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine (CID 111616956) is 2-methyl-1-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine is C/N=C(\NCc1nc(C(F)(F)F)cs1)NCC(C)(C)N1CCCC(C)C1.
What is the InChIKey of 2-methyl-1-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
The InChIKey is ICGGSMDMHVOLRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28F3N5S/c1-12-6-5-7-25(9-12)16(2,3)11-23-15(21-4)22-8-14-24-13(10-26-14)17(18,19)20/h10,12H,5-9,11H2,1-4H3,(H2,21,22,23).
What are the key properties of 2-methyl-1-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
2-methyl-1-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine has a molecular weight of 391.51 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine is sourced from PubChem (CID 111616956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).