1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine

C16H20F3N5OS — CID 111535502

IUPAC1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
SMILESCCc1cnc(CN/C(=N\C)NCc2ccc(OCC(F)(F)F)nc2)s1
InChIInChI=1S/C16H20F3N5OS/c1-3-12-8-22-14(26-12)9-24-15(20-2)23-7-11-4-5-13(21-6-11)25-10-16(17,18)19/h4-6,8H,3,7,9-10H2,1-2H3,(H2,20,23,24)
InChIKeyDKODPMOZBWTPEB-UHFFFAOYSA-N
MW387.43 g/mol
LogP2.91
Rot. Bonds7

About 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine

1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine (PubChem CID 111535502) has the molecular formula C16H20F3N5OS and a molecular weight of 387.43 g/mol. Its IUPAC name is 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine.

Molecular Properties

Compound Name1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
PubChem CID111535502
Molecular FormulaC16H20F3N5OS
Molecular Weight387.43 g/mol
Exact Mass387.13
IUPAC Name1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
SMILESCCc1cnc(CN/C(=N\C)NCc2ccc(OCC(F)(F)F)nc2)s1
InChIInChI=1S/C16H20F3N5OS/c1-3-12-8-22-14(26-12)9-24-15(20-2)23-7-11-4-5-13(21-6-11)25-10-16(17,18)19/h4-6,8H,3,7,9-10H2,1-2H3,(H2,20,23,24)
InChIKeyDKODPMOZBWTPEB-UHFFFAOYSA-N
XLogP2.91
TPSA71.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 52.91
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-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111536202
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111535790
1-[(4-chlorophenyl)methyl]-2-methyl-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111132374
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
CID 111183950
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine
CID 111533201
2-methyl-1-(3-methylbutyl)-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
CID 110977027
1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111693343
2-methyl-1-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111268061
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
CID 109431377
2-methyl-1-(2-phenylethyl)-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111136248
1-[(2-fluorophenyl)methyl]-2-methyl-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111266198
1-[[4-(dimethylamino)phenyl]methyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine
CID 111534442

Frequently Asked Questions

What is the IUPAC name of 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine?
The IUPAC name of 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine (CID 111535502) is 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine.
What is the SMILES notation for 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine?
The canonical SMILES for 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine is CCc1cnc(CN/C(=N\C)NCc2ccc(OCC(F)(F)F)nc2)s1.
What is the InChIKey of 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine?
The InChIKey is DKODPMOZBWTPEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N5OS/c1-3-12-8-22-14(26-12)9-24-15(20-2)23-7-11-4-5-13(21-6-11)25-10-16(17,18)19/h4-6,8H,3,7,9-10H2,1-2H3,(H2,20,23,24).
What are the key properties of 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine?
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine has a molecular weight of 387.43 g/mol, XLogP of 2.91, 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]-2-methyl-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine is sourced from PubChem (CID 111535502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).