ethyl 4-[[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]methyl]benzoate;hydroiodide

C18H22F3IN4O2S — CID 111687685

IUPACethyl 4-[[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]methyl]benzoate;hydroiodide
SMILESCCOC(=O)c1ccc(CN/C(=N/C)NCCc2nc(C(F)(F)F)cs2)cc1.I
InChIInChI=1S/C18H21F3N4O2S.HI/c1-3-27-16(26)13-6-4-12(5-7-13)10-24-17(22-2)23-9-8-15-25-14(11-28-15)18(19,20)21;/h4-7,11H,3,8-10H2,1-2H3,(H2,22,23,24);1H
InChIKeyFYJYRTJMTGSMPS-UHFFFAOYSA-N
MW542.37 g/mol
LogP3.86
Rot. Bonds7

About ethyl 4-[[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]methyl]benzoate;hydroiodide

ethyl 4-[[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]methyl]benzoate;hydroiodide (PubChem CID 111687685) has the molecular formula C18H22F3IN4O2S and a molecular weight of 542.37 g/mol. Its IUPAC name is ethyl 4-[[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]methyl]benzoate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]methyl]benzoate;hydroiodide
PubChem CID111687685
Molecular FormulaC18H22F3IN4O2S
Molecular Weight542.37 g/mol
Exact Mass542.05
IUPAC Nameethyl 4-[[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]methyl]benzoate;hydroiodide
SMILESCCOC(=O)c1ccc(CN/C(=N/C)NCCc2nc(C(F)(F)F)cs2)cc1.I
InChIInChI=1S/C18H21F3N4O2S.HI/c1-3-27-16(26)13-6-4-12(5-7-13)10-24-17(22-2)23-9-8-15-25-14(11-28-15)18(19,20)21;/h4-7,11H,3,8-10H2,1-2H3,(H2,22,23,24);1H
InChIKeyFYJYRTJMTGSMPS-UHFFFAOYSA-N
XLogP3.86
TPSA75.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.37
LogP ≤ 53.86
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze ethyl 4-[[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]methyl]benzoate;hydroiodide 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

N,N-diethyl-4-[[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111689361
N,N-diethyl-4-[[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]methyl]benzamide
CID 111689362
ethyl 4-[[[N'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]methyl]benzoate;hydroiodide
CID 111932295
2-methyl-1-[(4-propan-2-yloxyphenyl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111689788
2-methyl-1-[(3-methylphenyl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111688223
2-[4-[2-[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
CID 111689659
N-benzyl-3-[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]propanamide
CID 111687998
methyl 2-methyl-3-[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]propanoate;hydroiodide
CID 111687593
N,N-dimethyl-4-[[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]methyl]benzamide
CID 111616692
1-[(4-bromo-3-fluorophenyl)methyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111688675
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111688630
N-butan-2-yl-3-[[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111688025

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]methyl]benzoate;hydroiodide?
The IUPAC name of ethyl 4-[[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]methyl]benzoate;hydroiodide (CID 111687685) is ethyl 4-[[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]methyl]benzoate;hydroiodide.
What is the SMILES notation for ethyl 4-[[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]methyl]benzoate;hydroiodide?
The canonical SMILES for ethyl 4-[[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]methyl]benzoate;hydroiodide is CCOC(=O)c1ccc(CN/C(=N/C)NCCc2nc(C(F)(F)F)cs2)cc1.I.
What is the InChIKey of ethyl 4-[[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]methyl]benzoate;hydroiodide?
The InChIKey is FYJYRTJMTGSMPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4O2S.HI/c1-3-27-16(26)13-6-4-12(5-7-13)10-24-17(22-2)23-9-8-15-25-14(11-28-15)18(19,20)21;/h4-7,11H,3,8-10H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of ethyl 4-[[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]methyl]benzoate;hydroiodide?
ethyl 4-[[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]methyl]benzoate;hydroiodide has a molecular weight of 542.37 g/mol, XLogP of 3.86, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]methyl]benzoate;hydroiodide is sourced from PubChem (CID 111687685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).