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

C16H18F3N5O2S — CID 111987033

IUPAC2-[3-[[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide
SMILESC/N=C(/NCc1cccc(OCC(N)=O)c1)NCc1nc(C(F)(F)F)cs1
InChIInChI=1S/C16H18F3N5O2S/c1-21-15(23-7-14-24-12(9-27-14)16(17,18)19)22-6-10-3-2-4-11(5-10)26-8-13(20)25/h2-5,9H,6-8H2,1H3,(H2,20,25)(H2,21,22,23)
InChIKeyHUULTIZYARAZHT-UHFFFAOYSA-N
MW401.41 g/mol
LogP1.89
Rot. Bonds7

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

2-[3-[[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide (PubChem CID 111987033) has the molecular formula C16H18F3N5O2S and a molecular weight of 401.41 g/mol. Its IUPAC name is 2-[3-[[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide.

Molecular Properties

Compound Name2-[3-[[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide
PubChem CID111987033
Molecular FormulaC16H18F3N5O2S
Molecular Weight401.41 g/mol
Exact Mass401.11
IUPAC Name2-[3-[[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide
SMILESC/N=C(/NCc1cccc(OCC(N)=O)c1)NCc1nc(C(F)(F)F)cs1
InChIInChI=1S/C16H18F3N5O2S/c1-21-15(23-7-14-24-12(9-27-14)16(17,18)19)22-6-10-3-2-4-11(5-10)26-8-13(20)25/h2-5,9H,6-8H2,1H3,(H2,20,25)(H2,21,22,23)
InChIKeyHUULTIZYARAZHT-UHFFFAOYSA-N
XLogP1.89
TPSA101.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.41
LogP ≤ 51.89
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-ethyl-2-[3-[[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111616234
2-methyl-1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111615512
1-[(3-ethoxyphenyl)methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111617232
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
N-ethyl-3-[[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]methyl]benzamide
CID 111615643
2-[3-[[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111764291
2-[4-[2-[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
CID 111689659
2-methyl-1-[[3-(phenylmethoxymethyl)phenyl]methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111616033
2-methyl-1-[[3-(propan-2-yloxymethyl)phenyl]methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111617179
2-[3-[[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111766319
2-methyl-1-(3-phenoxypropyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111615968

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide?
The IUPAC name of 2-[3-[[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide (CID 111987033) is 2-[3-[[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide.
What is the SMILES notation for 2-[3-[[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide?
The canonical SMILES for 2-[3-[[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide is C/N=C(/NCc1cccc(OCC(N)=O)c1)NCc1nc(C(F)(F)F)cs1.
What is the InChIKey of 2-[3-[[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide?
The InChIKey is HUULTIZYARAZHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N5O2S/c1-21-15(23-7-14-24-12(9-27-14)16(17,18)19)22-6-10-3-2-4-11(5-10)26-8-13(20)25/h2-5,9H,6-8H2,1H3,(H2,20,25)(H2,21,22,23).
What are the key properties of 2-[3-[[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide?
2-[3-[[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide has a molecular weight of 401.41 g/mol, XLogP of 1.89, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide is sourced from PubChem (CID 111987033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).