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

C18H23F3IN5OS — CID 111932817

IUPACN-[2-[[N'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide
SMILESC/N=C(/NCCNC(=O)c1ccc(C(F)(F)F)cc1)NCCc1csc(C)n1.I
InChIInChI=1S/C18H22F3N5OS.HI/c1-12-26-15(11-28-12)7-8-24-17(22-2)25-10-9-23-16(27)13-3-5-14(6-4-13)18(19,20)21;/h3-6,11H,7-10H2,1-2H3,(H,23,27)(H2,22,24,25);1H
InChIKeyCEVYXIVMXHZLTF-UHFFFAOYSA-N
MW541.38 g/mol
LogP3.23
Rot. Bonds7

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

N-[2-[[N'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide (PubChem CID 111932817) has the molecular formula C18H23F3IN5OS and a molecular weight of 541.38 g/mol. Its IUPAC name is N-[2-[[N'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[N'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide
PubChem CID111932817
Molecular FormulaC18H23F3IN5OS
Molecular Weight541.38 g/mol
Exact Mass541.06
IUPAC NameN-[2-[[N'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide
SMILESC/N=C(/NCCNC(=O)c1ccc(C(F)(F)F)cc1)NCCc1csc(C)n1.I
InChIInChI=1S/C18H22F3N5OS.HI/c1-12-26-15(11-28-12)7-8-24-17(22-2)25-10-9-23-16(27)13-3-5-14(6-4-13)18(19,20)21;/h3-6,11H,7-10H2,1-2H3,(H,23,27)(H2,22,24,25);1H
InChIKeyCEVYXIVMXHZLTF-UHFFFAOYSA-N
XLogP3.23
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 ≤ 53.23
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

2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111295731
N-[2-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide
CID 109421671
N-[2-[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide
CID 111349841
methyl 4-[2-[[N'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]ethyl]benzoate;hydroiodide
CID 111933422
2-chloro-N-[2-[[N'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]ethyl]benzamide
CID 111934002
2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide
CID 111932151
1-(2-methoxyethyl)-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 110942560
2-(2-methyl-1,3-thiazol-4-yl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide
CID 30253728
ethyl 4-[[[N'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]methyl]benzoate;hydroiodide
CID 111932295
2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine;hydroiodide
CID 111934836
N-[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]ethyl]-4-(trifluoromethyl)benzamide
CID 7518387
N-[2-[[N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide
CID 111522978

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide?
The IUPAC name of N-[2-[[N'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide (CID 111932817) is N-[2-[[N'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide.
What is the SMILES notation for N-[2-[[N'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide?
The canonical SMILES for N-[2-[[N'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide is C/N=C(/NCCNC(=O)c1ccc(C(F)(F)F)cc1)NCCc1csc(C)n1.I.
What is the InChIKey of N-[2-[[N'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide?
The InChIKey is CEVYXIVMXHZLTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N5OS.HI/c1-12-26-15(11-28-12)7-8-24-17(22-2)25-10-9-23-16(27)13-3-5-14(6-4-13)18(19,20)21;/h3-6,11H,7-10H2,1-2H3,(H,23,27)(H2,22,24,25);1H.
What are the key properties of N-[2-[[N'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide?
N-[2-[[N'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide has a molecular weight of 541.38 g/mol, XLogP of 3.23, 7 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-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide is sourced from PubChem (CID 111932817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).