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

C17H22F3N5S — CID 109404473

IUPAC1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
SMILESCCN/C(=N\CCc1nc(C(F)(F)F)cs1)NCCc1ccncc1C
InChIInChI=1S/C17H22F3N5S/c1-3-22-16(23-8-5-13-4-7-21-10-12(13)2)24-9-6-15-25-14(11-26-15)17(18,19)20/h4,7,10-11H,3,5-6,8-9H2,1-2H3,(H2,22,23,24)
InChIKeyJSNFLZOCLDCQCI-UHFFFAOYSA-N
MW385.46 g/mol
LogP3.21
Rot. Bonds7

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

1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine (PubChem CID 109404473) has the molecular formula C17H22F3N5S and a molecular weight of 385.46 g/mol. Its IUPAC name is 1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
PubChem CID109404473
Molecular FormulaC17H22F3N5S
Molecular Weight385.46 g/mol
Exact Mass385.15
IUPAC Name1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
SMILESCCN/C(=N\CCc1nc(C(F)(F)F)cs1)NCCc1ccncc1C
InChIInChI=1S/C17H22F3N5S/c1-3-22-16(23-8-5-13-4-7-21-10-12(13)2)24-9-6-15-25-14(11-26-15)17(18,19)20/h4,7,10-11H,3,5-6,8-9H2,1-2H3,(H2,22,23,24)
InChIKeyJSNFLZOCLDCQCI-UHFFFAOYSA-N
XLogP3.21
TPSA62.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.21
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 1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]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

1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 109406808
1-ethyl-2-(2-hydroxyethyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111987702
1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111689693
1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111989348
2-butyl-1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111689135
1-ethyl-3-[2-(3-methylphenyl)ethyl]-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111688727
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111689398
1-ethyl-2-[3-(4-methylpyrazol-1-yl)propyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111689144
2-(3-cyclopentylpropyl)-1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109407164
1-ethyl-2-hexyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111689951
3-[[N-ethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111689365
N-[4-[2-[[N-ethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111688848

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine (CID 109404473) is 1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine is CCN/C(=N\CCc1nc(C(F)(F)F)cs1)NCCc1ccncc1C.
What is the InChIKey of 1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine?
The InChIKey is JSNFLZOCLDCQCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N5S/c1-3-22-16(23-8-5-13-4-7-21-10-12(13)2)24-9-6-15-25-14(11-26-15)17(18,19)20/h4,7,10-11H,3,5-6,8-9H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine?
1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine has a molecular weight of 385.46 g/mol, XLogP of 3.21, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine is sourced from PubChem (CID 109404473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).