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

C20H27F3IN5OS — CID 111689361

IUPACN,N-diethyl-4-[[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
SMILESCCN(CC)C(=O)c1ccc(CN/C(=N/C)NCCc2nc(C(F)(F)F)cs2)cc1.I
InChIInChI=1S/C20H26F3N5OS.HI/c1-4-28(5-2)18(29)15-8-6-14(7-9-15)12-26-19(24-3)25-11-10-17-27-16(13-30-17)20(21,22)23;/h6-9,13H,4-5,10-12H2,1-3H3,(H2,24,25,26);1H
InChIKeyANENTYNJOKJPFV-UHFFFAOYSA-N
MW569.44 g/mol
LogP4.17
Rot. Bonds8

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

N,N-diethyl-4-[[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide (PubChem CID 111689361) has the molecular formula C20H27F3IN5OS and a molecular weight of 569.44 g/mol. Its IUPAC name is N,N-diethyl-4-[[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN,N-diethyl-4-[[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
PubChem CID111689361
Molecular FormulaC20H27F3IN5OS
Molecular Weight569.44 g/mol
Exact Mass569.09
IUPAC NameN,N-diethyl-4-[[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
SMILESCCN(CC)C(=O)c1ccc(CN/C(=N/C)NCCc2nc(C(F)(F)F)cs2)cc1.I
InChIInChI=1S/C20H26F3N5OS.HI/c1-4-28(5-2)18(29)15-8-6-14(7-9-15)12-26-19(24-3)25-11-10-17-27-16(13-30-17)20(21,22)23;/h6-9,13H,4-5,10-12H2,1-3H3,(H2,24,25,26);1H
InChIKeyANENTYNJOKJPFV-UHFFFAOYSA-N
XLogP4.17
TPSA69.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.44
LogP ≤ 54.17
H-Bond Donors ≤ 52
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

N,N-diethyl-4-[[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]methyl]benzamide
CID 111689362
ethyl 4-[[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]methyl]benzoate;hydroiodide
CID 111687685
N,N-dimethyl-4-[[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]methyl]benzamide
CID 111616692
N-benzyl-3-[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]propanamide
CID 111687998
2-methyl-1-[(4-propan-2-yloxyphenyl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111689788
1-[(4-bromo-3-fluorophenyl)methyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111688675
1-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111687688
2-methyl-1-[(3-methylphenyl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111688223
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-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111689228
2-methyl-1-[(4-morpholin-4-ylphenyl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111689310
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111688630

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide?
The IUPAC name of N,N-diethyl-4-[[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide (CID 111689361) is N,N-diethyl-4-[[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for N,N-diethyl-4-[[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for N,N-diethyl-4-[[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide is CCN(CC)C(=O)c1ccc(CN/C(=N/C)NCCc2nc(C(F)(F)F)cs2)cc1.I.
What is the InChIKey of N,N-diethyl-4-[[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide?
The InChIKey is ANENTYNJOKJPFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F3N5OS.HI/c1-4-28(5-2)18(29)15-8-6-14(7-9-15)12-26-19(24-3)25-11-10-17-27-16(13-30-17)20(21,22)23;/h6-9,13H,4-5,10-12H2,1-3H3,(H2,24,25,26);1H.
What are the key properties of N,N-diethyl-4-[[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide?
N,N-diethyl-4-[[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide has a molecular weight of 569.44 g/mol, XLogP of 4.17, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111689361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).