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

C18H23F3IN5OS — CID 111689291

IUPACN-(3-ethylphenyl)-2-[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]acetamide;hydroiodide
SMILESCCc1cccc(NC(=O)CN/C(=N/C)NCCc2nc(C(F)(F)F)cs2)c1.I
InChIInChI=1S/C18H22F3N5OS.HI/c1-3-12-5-4-6-13(9-12)25-15(27)10-24-17(22-2)23-8-7-16-26-14(11-28-16)18(19,20)21;/h4-6,9,11H,3,7-8,10H2,1-2H3,(H,25,27)(H2,22,23,24);1H
InChIKeyVHPIIMKLAYSKLE-UHFFFAOYSA-N
MW541.38 g/mol
LogP3.69
Rot. Bonds7

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

N-(3-ethylphenyl)-2-[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]acetamide;hydroiodide (PubChem CID 111689291) has the molecular formula C18H23F3IN5OS and a molecular weight of 541.38 g/mol. Its IUPAC name is N-(3-ethylphenyl)-2-[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN-(3-ethylphenyl)-2-[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]acetamide;hydroiodide
PubChem CID111689291
Molecular FormulaC18H23F3IN5OS
Molecular Weight541.38 g/mol
Exact Mass541.06
IUPAC NameN-(3-ethylphenyl)-2-[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]acetamide;hydroiodide
SMILESCCc1cccc(NC(=O)CN/C(=N/C)NCCc2nc(C(F)(F)F)cs2)c1.I
InChIInChI=1S/C18H22F3N5OS.HI/c1-3-12-5-4-6-13(9-12)25-15(27)10-24-17(22-2)23-8-7-16-26-14(11-28-16)18(19,20)21;/h4-6,9,11H,3,7-8,10H2,1-2H3,(H,25,27)(H2,22,23,24);1H
InChIKeyVHPIIMKLAYSKLE-UHFFFAOYSA-N
XLogP3.69
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 ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-N-[3-[[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]methyl]phenyl]butanamide
CID 111688044
2-methyl-1-[(3-methylphenyl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111688223
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111688953
N-tert-butyl-2-[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]acetamide
CID 111688942
N-[3-[[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111615199
N-benzyl-3-[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]propanamide
CID 111687998
2-methyl-N-[3-[[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 111615941
ethyl 4-[[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]methyl]benzoate;hydroiodide
CID 111687685
N-butan-2-yl-3-[[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111688025
1-(3-anilinopropyl)-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111688672
1-[3-(3-methoxyphenyl)propyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111687945
1-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111687688

Frequently Asked Questions

What is the IUPAC name of N-(3-ethylphenyl)-2-[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]acetamide;hydroiodide?
The IUPAC name of N-(3-ethylphenyl)-2-[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]acetamide;hydroiodide (CID 111689291) is N-(3-ethylphenyl)-2-[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]acetamide;hydroiodide.
What is the SMILES notation for N-(3-ethylphenyl)-2-[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]acetamide;hydroiodide?
The canonical SMILES for N-(3-ethylphenyl)-2-[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]acetamide;hydroiodide is CCc1cccc(NC(=O)CN/C(=N/C)NCCc2nc(C(F)(F)F)cs2)c1.I.
What is the InChIKey of N-(3-ethylphenyl)-2-[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]acetamide;hydroiodide?
The InChIKey is VHPIIMKLAYSKLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N5OS.HI/c1-3-12-5-4-6-13(9-12)25-15(27)10-24-17(22-2)23-8-7-16-26-14(11-28-16)18(19,20)21;/h4-6,9,11H,3,7-8,10H2,1-2H3,(H,25,27)(H2,22,23,24);1H.
What are the key properties of N-(3-ethylphenyl)-2-[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]acetamide;hydroiodide?
N-(3-ethylphenyl)-2-[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]acetamide;hydroiodide has a molecular weight of 541.38 g/mol, XLogP of 3.69, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethylphenyl)-2-[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]acetamide;hydroiodide is sourced from PubChem (CID 111689291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).