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

C18H22F3N5O2S — CID 111616234

IUPACN-ethyl-2-[3-[[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide
SMILESCCNC(=O)COc1cccc(CN/C(=N/C)NCc2nc(C(F)(F)F)cs2)c1
InChIInChI=1S/C18H22F3N5O2S/c1-3-23-15(27)10-28-13-6-4-5-12(7-13)8-24-17(22-2)25-9-16-26-14(11-29-16)18(19,20)21/h4-7,11H,3,8-10H2,1-2H3,(H,23,27)(H2,22,24,25)
InChIKeyLIEJITXDZAGBPU-UHFFFAOYSA-N
MW429.47 g/mol
LogP2.54
Rot. Bonds8

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

N-ethyl-2-[3-[[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide (PubChem CID 111616234) has the molecular formula C18H22F3N5O2S and a molecular weight of 429.47 g/mol. Its IUPAC name is N-ethyl-2-[3-[[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide.

Molecular Properties

Compound NameN-ethyl-2-[3-[[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide
PubChem CID111616234
Molecular FormulaC18H22F3N5O2S
Molecular Weight429.47 g/mol
Exact Mass429.14
IUPAC NameN-ethyl-2-[3-[[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide
SMILESCCNC(=O)COc1cccc(CN/C(=N/C)NCc2nc(C(F)(F)F)cs2)c1
InChIInChI=1S/C18H22F3N5O2S/c1-3-23-15(27)10-28-13-6-4-5-12(7-13)8-24-17(22-2)25-9-16-26-14(11-29-16)18(19,20)21/h4-7,11H,3,8-10H2,1-2H3,(H,23,27)(H2,22,24,25)
InChIKeyLIEJITXDZAGBPU-UHFFFAOYSA-N
XLogP2.54
TPSA87.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[3-[[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111987033
1-[(3-ethoxyphenyl)methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111617232
2-methyl-1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111615512
N-ethyl-3-[[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]methyl]benzamide
CID 111615643
N-[3-[[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111615199
1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111688724
2-methyl-1-[[3-(phenylmethoxymethyl)phenyl]methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111616033
2-methyl-N-[3-[[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 111615941
2-methyl-1-[[3-(propan-2-yloxymethyl)phenyl]methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111617179
N-ethyl-2-[3-[[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111265554
2-[3-[[[N-(2,2-diphenylethyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N-ethylacetamide
CID 111356936
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-ethyl-2-[3-[[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide?
The IUPAC name of N-ethyl-2-[3-[[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide (CID 111616234) is N-ethyl-2-[3-[[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide.
What is the SMILES notation for N-ethyl-2-[3-[[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide?
The canonical SMILES for N-ethyl-2-[3-[[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide is CCNC(=O)COc1cccc(CN/C(=N/C)NCc2nc(C(F)(F)F)cs2)c1.
What is the InChIKey of N-ethyl-2-[3-[[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide?
The InChIKey is LIEJITXDZAGBPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N5O2S/c1-3-23-15(27)10-28-13-6-4-5-12(7-13)8-24-17(22-2)25-9-16-26-14(11-29-16)18(19,20)21/h4-7,11H,3,8-10H2,1-2H3,(H,23,27)(H2,22,24,25).
What are the key properties of N-ethyl-2-[3-[[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide?
N-ethyl-2-[3-[[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide has a molecular weight of 429.47 g/mol, XLogP of 2.54, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[3-[[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide is sourced from PubChem (CID 111616234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).