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

C17H21F3IN5OS — CID 111522978

IUPACN-[2-[[N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide
SMILESC/N=C(/NCCNC(=O)c1ccc(C(F)(F)F)cc1)NCc1ncc(C)s1.I
InChIInChI=1S/C17H20F3N5OS.HI/c1-11-9-24-14(27-11)10-25-16(21-2)23-8-7-22-15(26)12-3-5-13(6-4-12)17(18,19)20;/h3-6,9H,7-8,10H2,1-2H3,(H,22,26)(H2,21,23,25);1H
InChIKeyQFGFKWKOXWWBFY-UHFFFAOYSA-N
MW527.35 g/mol
LogP3.18
Rot. Bonds6

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

N-[2-[[N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide (PubChem CID 111522978) has the molecular formula C17H21F3IN5OS and a molecular weight of 527.35 g/mol. Its IUPAC name is N-[2-[[N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide
PubChem CID111522978
Molecular FormulaC17H21F3IN5OS
Molecular Weight527.35 g/mol
Exact Mass527.05
IUPAC NameN-[2-[[N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide
SMILESC/N=C(/NCCNC(=O)c1ccc(C(F)(F)F)cc1)NCc1ncc(C)s1.I
InChIInChI=1S/C17H20F3N5OS.HI/c1-11-9-24-14(27-11)10-25-16(21-2)23-8-7-22-15(26)12-3-5-13(6-4-12)17(18,19)20;/h3-6,9H,7-8,10H2,1-2H3,(H,22,26)(H2,21,23,25);1H
InChIKeyQFGFKWKOXWWBFY-UHFFFAOYSA-N
XLogP3.18
TPSA78.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.35
LogP ≤ 53.18
H-Bond Donors ≤ 53
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide
CID 111534371
1-[2-(diethylamino)-2-[4-(trifluoromethyl)phenyl]ethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111525423
2-(4-fluorophenyl)-N-[2-[[N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111523478
N-[2-[(N-benzyl-N'-methylcarbamimidoyl)amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide
CID 110952959
N-[3-[[N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide
CID 111524781
N-[2-[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide
CID 111359697
1-[(4-tert-butylphenyl)methyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111523609
1-(2-ethylsulfonylethyl)-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111525529
2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111525002
1-[2-(4-tert-butylphenoxy)ethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111517849
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111517080
4-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]benzamide
CID 110738921

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide?
The IUPAC name of N-[2-[[N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide (CID 111522978) is N-[2-[[N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide.
What is the SMILES notation for N-[2-[[N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide?
The canonical SMILES for N-[2-[[N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide is C/N=C(/NCCNC(=O)c1ccc(C(F)(F)F)cc1)NCc1ncc(C)s1.I.
What is the InChIKey of N-[2-[[N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide?
The InChIKey is QFGFKWKOXWWBFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N5OS.HI/c1-11-9-24-14(27-11)10-25-16(21-2)23-8-7-22-15(26)12-3-5-13(6-4-12)17(18,19)20;/h3-6,9H,7-8,10H2,1-2H3,(H,22,26)(H2,21,23,25);1H.
What are the key properties of N-[2-[[N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide?
N-[2-[[N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide has a molecular weight of 527.35 g/mol, XLogP of 3.18, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide is sourced from PubChem (CID 111522978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).