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

C16H19F3IN5OS — CID 111934286

IUPAC2-[[N'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
SMILESC/N=C(\NCCc1csc(C)n1)NCC(=O)Nc1ccc(F)c(F)c1F.I
InChIInChI=1S/C16H18F3N5OS.HI/c1-9-23-10(8-26-9)5-6-21-16(20-2)22-7-13(25)24-12-4-3-11(17)14(18)15(12)19;/h3-4,8H,5-7H2,1-2H3,(H,24,25)(H2,20,21,22);1H
InChIKeyVCSGSJQJQCZPOU-UHFFFAOYSA-N
MW513.33 g/mol
LogP2.83
Rot. Bonds6

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

2-[[N'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide (PubChem CID 111934286) has the molecular formula C16H19F3IN5OS and a molecular weight of 513.33 g/mol. Its IUPAC name is 2-[[N'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
PubChem CID111934286
Molecular FormulaC16H19F3IN5OS
Molecular Weight513.33 g/mol
Exact Mass513.03
IUPAC Name2-[[N'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
SMILESC/N=C(\NCCc1csc(C)n1)NCC(=O)Nc1ccc(F)c(F)c1F.I
InChIInChI=1S/C16H18F3N5OS.HI/c1-9-23-10(8-26-9)5-6-21-16(20-2)22-7-13(25)24-12-4-3-11(17)14(18)15(12)19;/h3-4,8H,5-7H2,1-2H3,(H,24,25)(H2,20,21,22);1H
InChIKeyVCSGSJQJQCZPOU-UHFFFAOYSA-N
XLogP2.83
TPSA78.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.33
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', '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

2-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
CID 111361100
2-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 111134675
2-[[N-(2-ethoxyethyl)-N'-methylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
CID 111896632
2-[[N-[2-(dimethylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
CID 119132949
methyl 4-[2-[[N'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]ethyl]benzoate;hydroiodide
CID 111933422
2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
CID 111222006
2-[[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
CID 111940908
1-[2-(3-bromo-4-fluorophenyl)ethyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111932828
2-[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 111893787
2-[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
CID 109431304
1-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111934588
N,N-dimethyl-3-[2-[[N'-methyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]carbamimidoyl]amino]ethyl]benzamide
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Frequently Asked Questions

What is the IUPAC name of 2-[[N'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide?
The IUPAC name of 2-[[N'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide (CID 111934286) is 2-[[N'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide.
What is the SMILES notation for 2-[[N'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide?
The canonical SMILES for 2-[[N'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide is C/N=C(\NCCc1csc(C)n1)NCC(=O)Nc1ccc(F)c(F)c1F.I.
What is the InChIKey of 2-[[N'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide?
The InChIKey is VCSGSJQJQCZPOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N5OS.HI/c1-9-23-10(8-26-9)5-6-21-16(20-2)22-7-13(25)24-12-4-3-11(17)14(18)15(12)19;/h3-4,8H,5-7H2,1-2H3,(H,24,25)(H2,20,21,22);1H.
What are the key properties of 2-[[N'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide?
2-[[N'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide has a molecular weight of 513.33 g/mol, XLogP of 2.83, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide is sourced from PubChem (CID 111934286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).