1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine

C17H23F3N6S — CID 111524218

IUPAC1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine
SMILESCCN/C(=N\Cc1ncc(C)s1)NCCCNc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C17H23F3N6S/c1-3-21-16(26-11-15-25-9-12(2)27-15)23-8-4-7-22-14-6-5-13(10-24-14)17(18,19)20/h5-6,9-10H,3-4,7-8,11H2,1-2H3,(H,22,24)(H2,21,23,26)
InChIKeyZTXWTOMPGPXVNT-UHFFFAOYSA-N
MW400.47 g/mol
LogP3.42
Rot. Bonds8

About 1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine

1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine (PubChem CID 111524218) has the molecular formula C17H23F3N6S and a molecular weight of 400.47 g/mol. Its IUPAC name is 1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine
PubChem CID111524218
Molecular FormulaC17H23F3N6S
Molecular Weight400.47 g/mol
Exact Mass400.17
IUPAC Name1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine
SMILESCCN/C(=N\Cc1ncc(C)s1)NCCCNc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C17H23F3N6S/c1-3-21-16(26-11-15-25-9-12(2)27-15)23-8-4-7-22-14-6-5-13(10-24-14)17(18,19)20/h5-6,9-10H,3-4,7-8,11H2,1-2H3,(H,22,24)(H2,21,23,26)
InChIKeyZTXWTOMPGPXVNT-UHFFFAOYSA-N
XLogP3.42
TPSA74.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine
CID 111523523
1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide
CID 111606194
1-(3,3-dimethylbutyl)-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111523786
1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine
CID 111663477
1-(3-cyclopentylpropyl)-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111523248
1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111512219
1-ethyl-3-[4-(4-methylphenoxy)butyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111525314
1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 109417392
1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine
CID 111522793
1-butan-2-yl-3-ethyl-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine
CID 110944262
2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine
CID 111894023
N-[2-[[N-ethyl-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]ethyl]-4-hydroxybenzamide
CID 111524590

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine?
The IUPAC name of 1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine (CID 111524218) is 1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine?
The canonical SMILES for 1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine is CCN/C(=N\Cc1ncc(C)s1)NCCCNc1ccc(C(F)(F)F)cn1.
What is the InChIKey of 1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine?
The InChIKey is ZTXWTOMPGPXVNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N6S/c1-3-21-16(26-11-15-25-9-12(2)27-15)23-8-4-7-22-14-6-5-13(10-24-14)17(18,19)20/h5-6,9-10H,3-4,7-8,11H2,1-2H3,(H,22,24)(H2,21,23,26).
What are the key properties of 1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine?
1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine has a molecular weight of 400.47 g/mol, XLogP of 3.42, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine is sourced from PubChem (CID 111524218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).