1-ethyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine

C15H24F3N5O2S2 — CID 111559586

IUPAC1-ethyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
SMILESCCN/C(=N\Cc1cnc(C)s1)NCC1CCN(S(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C15H24F3N5O2S2/c1-3-19-14(22-10-13-9-20-11(2)26-13)21-8-12-4-6-23(7-5-12)27(24,25)15(16,17)18/h9,12H,3-8,10H2,1-2H3,(H2,19,21,22)
InChIKeyAOCVZUUIPAQJPN-UHFFFAOYSA-N
MW427.52 g/mol
LogP2.07
Rot. Bonds6

About 1-ethyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine

1-ethyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine (PubChem CID 111559586) has the molecular formula C15H24F3N5O2S2 and a molecular weight of 427.52 g/mol. Its IUPAC name is 1-ethyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
PubChem CID111559586
Molecular FormulaC15H24F3N5O2S2
Molecular Weight427.52 g/mol
Exact Mass427.13
IUPAC Name1-ethyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
SMILESCCN/C(=N\Cc1cnc(C)s1)NCC1CCN(S(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C15H24F3N5O2S2/c1-3-19-14(22-10-13-9-20-11(2)26-13)21-8-12-4-6-23(7-5-12)27(24,25)15(16,17)18/h9,12H,3-8,10H2,1-2H3,(H2,19,21,22)
InChIKeyAOCVZUUIPAQJPN-UHFFFAOYSA-N
XLogP2.07
TPSA86.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 52.07
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

2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111559835
1-ethyl-2-[(2-methylphenyl)methyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111559410
2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-ethyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111559917
1-ethyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111899487
1-ethyl-2-(2-ethylbutyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111985580
2-[[ethylamino-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111559806
N-tert-butyl-2-[[ethylamino-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methylamino]methylidene]amino]acetamide
CID 111559288
3-[[[ethylamino-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methylamino]methylidene]amino]methyl]benzamide
CID 111559710
1,3-diethyl-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111118200
1-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111982764
1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111982761
1-ethyl-3-(2-methoxy-2-methylpropyl)-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111605869

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine?
The IUPAC name of 1-ethyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine (CID 111559586) is 1-ethyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine?
The canonical SMILES for 1-ethyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine is CCN/C(=N\Cc1cnc(C)s1)NCC1CCN(S(=O)(=O)C(F)(F)F)CC1.
What is the InChIKey of 1-ethyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine?
The InChIKey is AOCVZUUIPAQJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24F3N5O2S2/c1-3-19-14(22-10-13-9-20-11(2)26-13)21-8-12-4-6-23(7-5-12)27(24,25)15(16,17)18/h9,12H,3-8,10H2,1-2H3,(H2,19,21,22).
What are the key properties of 1-ethyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine?
1-ethyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine has a molecular weight of 427.52 g/mol, XLogP of 2.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine is sourced from PubChem (CID 111559586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).