1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-ethyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine

C19H32F3N5S — CID 111616364

IUPAC1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-ethyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
SMILESCCN/C(=N\Cc1nc(C(F)(F)F)cs1)NCCCCN1CC(C)CC(C)C1
InChIInChI=1S/C19H32F3N5S/c1-4-23-18(25-10-17-26-16(13-28-17)19(20,21)22)24-7-5-6-8-27-11-14(2)9-15(3)12-27/h13-15H,4-12H2,1-3H3,(H2,23,24,25)
InChIKeySCFTUUUPJKHEOK-UHFFFAOYSA-N
MW419.56 g/mol
LogP3.98
Rot. Bonds8

About 1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-ethyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine

1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-ethyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine (PubChem CID 111616364) has the molecular formula C19H32F3N5S and a molecular weight of 419.56 g/mol. Its IUPAC name is 1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-ethyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine.

Molecular Properties

Compound Name1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-ethyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
PubChem CID111616364
Molecular FormulaC19H32F3N5S
Molecular Weight419.56 g/mol
Exact Mass419.23
IUPAC Name1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-ethyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
SMILESCCN/C(=N\Cc1nc(C(F)(F)F)cs1)NCCCCN1CC(C)CC(C)C1
InChIInChI=1S/C19H32F3N5S/c1-4-23-18(25-10-17-26-16(13-28-17)19(20,21)22)24-7-5-6-8-27-11-14(2)9-15(3)12-27/h13-15H,4-12H2,1-3H3,(H2,23,24,25)
InChIKeySCFTUUUPJKHEOK-UHFFFAOYSA-N
XLogP3.98
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.56
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[4-[[N-ethyl-N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide
CID 111617916
1-[3-(azepan-1-yl)propyl]-3-ethyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111615442
1-ethyl-3-[4-(2-methoxyethoxy)butyl]-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111615322
1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111617010
1-ethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111616191
1-ethyl-3-(3-methoxypropyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111615404
1-ethyl-3-[4-[methyl(propan-2-yl)amino]butyl]-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111614999
tert-butyl N-[3-[[N-ethyl-N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]propyl]carbamate
CID 111617803
1-ethyl-3-[3-(4-methylpyrazol-1-yl)propyl]-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111617333
1-(3-cyclopentyloxypropyl)-3-ethyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111617331
1-(3-ethoxypropyl)-3-ethyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111614995
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111615840

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-ethyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
The IUPAC name of 1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-ethyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine (CID 111616364) is 1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-ethyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine.
What is the SMILES notation for 1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-ethyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
The canonical SMILES for 1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-ethyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine is CCN/C(=N\Cc1nc(C(F)(F)F)cs1)NCCCCN1CC(C)CC(C)C1.
What is the InChIKey of 1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-ethyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
The InChIKey is SCFTUUUPJKHEOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32F3N5S/c1-4-23-18(25-10-17-26-16(13-28-17)19(20,21)22)24-7-5-6-8-27-11-14(2)9-15(3)12-27/h13-15H,4-12H2,1-3H3,(H2,23,24,25).
What are the key properties of 1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-ethyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-ethyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine has a molecular weight of 419.56 g/mol, XLogP of 3.98, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-ethyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine is sourced from PubChem (CID 111616364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).