methyl 5-[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]pentanoate;hydroiodide

C13H20F3IN4O2S — CID 111618015

IUPACmethyl 5-[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]pentanoate;hydroiodide
SMILESC/N=C(\NCCCCC(=O)OC)NCc1nc(C(F)(F)F)cs1.I
InChIInChI=1S/C13H19F3N4O2S.HI/c1-17-12(18-6-4-3-5-11(21)22-2)19-7-10-20-9(8-23-10)13(14,15)16;/h8H,3-7H2,1-2H3,(H2,17,18,19);1H
InChIKeyNFEKCJVKMIWWKK-UHFFFAOYSA-N
MW480.29 g/mol
LogP2.79
Rot. Bonds7

About methyl 5-[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]pentanoate;hydroiodide

methyl 5-[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]pentanoate;hydroiodide (PubChem CID 111618015) has the molecular formula C13H20F3IN4O2S and a molecular weight of 480.29 g/mol. Its IUPAC name is methyl 5-[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]pentanoate;hydroiodide.

Molecular Properties

Compound Namemethyl 5-[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]pentanoate;hydroiodide
PubChem CID111618015
Molecular FormulaC13H20F3IN4O2S
Molecular Weight480.29 g/mol
Exact Mass480.03
IUPAC Namemethyl 5-[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]pentanoate;hydroiodide
SMILESC/N=C(\NCCCCC(=O)OC)NCc1nc(C(F)(F)F)cs1.I
InChIInChI=1S/C13H19F3N4O2S.HI/c1-17-12(18-6-4-3-5-11(21)22-2)19-7-10-20-9(8-23-10)13(14,15)16;/h8H,3-7H2,1-2H3,(H2,17,18,19);1H
InChIKeyNFEKCJVKMIWWKK-UHFFFAOYSA-N
XLogP2.79
TPSA75.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.29
LogP ≤ 52.79
H-Bond Donors ≤ 52
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze methyl 5-[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]pentanoate;hydroiodide with MolForge

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Related Compounds

1-butyl-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111615403
propan-2-yl 3-[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]propanoate
CID 111615884
1-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111616862
2-methyl-1-(3-pyrrolidin-1-ylpropyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111616259
2-methyl-1-(3-phenoxypropyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111615968
1-[2-(methanesulfonamido)ethyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111616292
1-[[4-(methoxymethyl)phenyl]methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111617893
tert-butyl N-methyl-N-[2-[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111617380
1-[3-(benzenesulfonyl)propyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111616962
2-methyl-1-(2-phenylethyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111616614
1-[2-(diethylsulfamoyl)ethyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111985832
2-methyl-1-(3-methylsulfonylpropyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111687959

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]pentanoate;hydroiodide?
The IUPAC name of methyl 5-[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]pentanoate;hydroiodide (CID 111618015) is methyl 5-[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]pentanoate;hydroiodide.
What is the SMILES notation for methyl 5-[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]pentanoate;hydroiodide?
The canonical SMILES for methyl 5-[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]pentanoate;hydroiodide is C/N=C(\NCCCCC(=O)OC)NCc1nc(C(F)(F)F)cs1.I.
What is the InChIKey of methyl 5-[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]pentanoate;hydroiodide?
The InChIKey is NFEKCJVKMIWWKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N4O2S.HI/c1-17-12(18-6-4-3-5-11(21)22-2)19-7-10-20-9(8-23-10)13(14,15)16;/h8H,3-7H2,1-2H3,(H2,17,18,19);1H.
What are the key properties of methyl 5-[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]pentanoate;hydroiodide?
methyl 5-[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]pentanoate;hydroiodide has a molecular weight of 480.29 g/mol, XLogP of 2.79, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]pentanoate;hydroiodide is sourced from PubChem (CID 111618015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).