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

C15H25F3IN5S — CID 111616379

IUPAC2-methyl-1-[2-(2-methylpiperidin-1-yl)ethyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCCN1CCCCC1C)NCc1nc(C(F)(F)F)cs1.I
InChIInChI=1S/C15H24F3N5S.HI/c1-11-5-3-4-7-23(11)8-6-20-14(19-2)21-9-13-22-12(10-24-13)15(16,17)18;/h10-11H,3-9H2,1-2H3,(H2,19,20,21);1H
InChIKeyRTQWACFUBPHKDR-UHFFFAOYSA-N
MW491.37 g/mol
LogP3.32
Rot. Bonds5

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

2-methyl-1-[2-(2-methylpiperidin-1-yl)ethyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide (PubChem CID 111616379) has the molecular formula C15H25F3IN5S and a molecular weight of 491.37 g/mol. Its IUPAC name is 2-methyl-1-[2-(2-methylpiperidin-1-yl)ethyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[2-(2-methylpiperidin-1-yl)ethyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
PubChem CID111616379
Molecular FormulaC15H25F3IN5S
Molecular Weight491.37 g/mol
Exact Mass491.08
IUPAC Name2-methyl-1-[2-(2-methylpiperidin-1-yl)ethyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCCN1CCCCC1C)NCc1nc(C(F)(F)F)cs1.I
InChIInChI=1S/C15H24F3N5S.HI/c1-11-5-3-4-7-23(11)8-6-20-14(19-2)21-9-13-22-12(10-24-13)15(16,17)18;/h10-11H,3-9H2,1-2H3,(H2,19,20,21);1H
InChIKeyRTQWACFUBPHKDR-UHFFFAOYSA-N
XLogP3.32
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.37
LogP ≤ 53.32
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-(3-pyrrolidin-1-ylpropyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111616259
1-ethyl-2-[2-(2-methylpiperidin-1-yl)ethyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111688503
2-methyl-1-[2-(2-methylpiperidin-1-yl)propyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111689639
2-methyl-1-(2-pyrazol-1-ylethyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111617127
2-methyl-1-[2-(2-methylpiperidin-1-yl)propyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111689640
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111616532
2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111688255
1-[(2-hydroxycyclopentyl)methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 119154920
1-butyl-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111615403
2-methyl-1-[2-(3-methylpiperidin-1-yl)ethyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111689336
2-methyl-1-[2-(2-methylpiperidin-1-yl)ethyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111932138
2-methyl-1-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111616956

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(2-methylpiperidin-1-yl)ethyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[2-(2-methylpiperidin-1-yl)ethyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide (CID 111616379) is 2-methyl-1-[2-(2-methylpiperidin-1-yl)ethyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[2-(2-methylpiperidin-1-yl)ethyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[2-(2-methylpiperidin-1-yl)ethyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide is C/N=C(/NCCN1CCCCC1C)NCc1nc(C(F)(F)F)cs1.I.
What is the InChIKey of 2-methyl-1-[2-(2-methylpiperidin-1-yl)ethyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?
The InChIKey is RTQWACFUBPHKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24F3N5S.HI/c1-11-5-3-4-7-23(11)8-6-20-14(19-2)21-9-13-22-12(10-24-13)15(16,17)18;/h10-11H,3-9H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 2-methyl-1-[2-(2-methylpiperidin-1-yl)ethyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?
2-methyl-1-[2-(2-methylpiperidin-1-yl)ethyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide has a molecular weight of 491.37 g/mol, XLogP of 3.32, 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-(2-methylpiperidin-1-yl)ethyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111616379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).