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

C18H23F3IN5OS — CID 111534371

IUPACN-[2-[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide
SMILESCCc1cnc(CN/C(=N\C)NCCNC(=O)c2ccc(C(F)(F)F)cc2)s1.I
InChIInChI=1S/C18H22F3N5OS.HI/c1-3-14-10-25-15(28-14)11-26-17(22-2)24-9-8-23-16(27)12-4-6-13(7-5-12)18(19,20)21;/h4-7,10H,3,8-9,11H2,1-2H3,(H,23,27)(H2,22,24,26);1H
InChIKeyYQWRYMOPDRPPHN-UHFFFAOYSA-N
MW541.38 g/mol
LogP3.44
Rot. Bonds7

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

N-[2-[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide (PubChem CID 111534371) has the molecular formula C18H23F3IN5OS and a molecular weight of 541.38 g/mol. Its IUPAC name is N-[2-[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide
PubChem CID111534371
Molecular FormulaC18H23F3IN5OS
Molecular Weight541.38 g/mol
Exact Mass541.06
IUPAC NameN-[2-[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide
SMILESCCc1cnc(CN/C(=N\C)NCCNC(=O)c2ccc(C(F)(F)F)cc2)s1.I
InChIInChI=1S/C18H22F3N5OS.HI/c1-3-14-10-25-15(28-14)11-26-17(22-2)24-9-8-23-16(27)12-4-6-13(7-5-12)18(19,20)21;/h4-7,10H,3,8-9,11H2,1-2H3,(H,23,27)(H2,22,24,26);1H
InChIKeyYQWRYMOPDRPPHN-UHFFFAOYSA-N
XLogP3.44
TPSA78.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.38
LogP ≤ 53.44
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'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide
CID 111522978
N-ethyl-4-[[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111531870
N-butyl-4-[[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111533089
N-[2-[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide
CID 111531090
4-[[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide
CID 111534178
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111512881
N-[3-[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide
CID 111535702
N-[2-[(N-benzyl-N'-methylcarbamimidoyl)amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide
CID 110952959
N,N-diethyl-4-[[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111532926
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111513777
N-[2-[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide
CID 111349841
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine;hydroiodide
CID 111534395

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide?
The IUPAC name of N-[2-[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide (CID 111534371) is N-[2-[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide.
What is the SMILES notation for N-[2-[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide?
The canonical SMILES for N-[2-[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide is CCc1cnc(CN/C(=N\C)NCCNC(=O)c2ccc(C(F)(F)F)cc2)s1.I.
What is the InChIKey of N-[2-[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide?
The InChIKey is YQWRYMOPDRPPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N5OS.HI/c1-3-14-10-25-15(28-14)11-26-17(22-2)24-9-8-23-16(27)12-4-6-13(7-5-12)18(19,20)21;/h4-7,10H,3,8-9,11H2,1-2H3,(H,23,27)(H2,22,24,26);1H.
What are the key properties of N-[2-[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide?
N-[2-[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide has a molecular weight of 541.38 g/mol, XLogP of 3.44, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide is sourced from PubChem (CID 111534371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).