1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine

C17H28F3N5S — CID 111774908

IUPAC1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
SMILESCCN/C(=N\CCc1nc(C(F)(F)F)cs1)NC1CCN(C(C)C)CC1
InChIInChI=1S/C17H28F3N5S/c1-4-21-16(23-13-6-9-25(10-7-13)12(2)3)22-8-5-15-24-14(11-26-15)17(18,19)20/h11-13H,4-10H2,1-3H3,(H2,21,22,23)
InChIKeyNFDYRFDICDGGNN-UHFFFAOYSA-N
MW391.51 g/mol
LogP3.13
Rot. Bonds6

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

1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine (PubChem CID 111774908) has the molecular formula C17H28F3N5S and a molecular weight of 391.51 g/mol. Its IUPAC name is 1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
PubChem CID111774908
Molecular FormulaC17H28F3N5S
Molecular Weight391.51 g/mol
Exact Mass391.20
IUPAC Name1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
SMILESCCN/C(=N\CCc1nc(C(F)(F)F)cs1)NC1CCN(C(C)C)CC1
InChIInChI=1S/C17H28F3N5S/c1-4-21-16(23-13-6-9-25(10-7-13)12(2)3)22-8-5-15-24-14(11-26-15)17(18,19)20/h11-13H,4-10H2,1-3H3,(H2,21,22,23)
InChIKeyNFDYRFDICDGGNN-UHFFFAOYSA-N
XLogP3.13
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 53.13
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'}

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Related Compounds

1-cyclopropyl-3-ethyl-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111687799
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111689772
1-ethyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111317118
1-ethyl-3-(1-propylpiperidin-4-yl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111791685
2-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111834452
1-ethyl-3-(4-methylcyclohexyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111794790
ethyl 4-[[N'-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111838267
1-ethyl-2-[2-(4-methylpiperidin-1-yl)propyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111689747
1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-propylguanidine
CID 111318542
2-[2-(3,5-dimethylphenyl)ethyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111774921
1-ethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 109404481
2-cyclopentyl-N-[2-[[N-ethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111688145

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine?
The IUPAC name of 1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine (CID 111774908) is 1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine?
The canonical SMILES for 1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine is CCN/C(=N\CCc1nc(C(F)(F)F)cs1)NC1CCN(C(C)C)CC1.
What is the InChIKey of 1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine?
The InChIKey is NFDYRFDICDGGNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28F3N5S/c1-4-21-16(23-13-6-9-25(10-7-13)12(2)3)22-8-5-15-24-14(11-26-15)17(18,19)20/h11-13H,4-10H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine?
1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine has a molecular weight of 391.51 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine is sourced from PubChem (CID 111774908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).