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

C13H19F3N4O2S — CID 111615884

IUPACpropan-2-yl 3-[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]propanoate
SMILESC/N=C(\NCCC(=O)OC(C)C)NCc1nc(C(F)(F)F)cs1
InChIInChI=1S/C13H19F3N4O2S/c1-8(2)22-11(21)4-5-18-12(17-3)19-6-10-20-9(7-23-10)13(14,15)16/h7-8H,4-6H2,1-3H3,(H2,17,18,19)
InChIKeySEGIOHGUEUBFDH-UHFFFAOYSA-N
MW352.38 g/mol
LogP2.17
Rot. Bonds6

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

propan-2-yl 3-[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]propanoate (PubChem CID 111615884) has the molecular formula C13H19F3N4O2S and a molecular weight of 352.38 g/mol. Its IUPAC name is propan-2-yl 3-[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl 3-[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]propanoate
PubChem CID111615884
Molecular FormulaC13H19F3N4O2S
Molecular Weight352.38 g/mol
Exact Mass352.12
IUPAC Namepropan-2-yl 3-[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]propanoate
SMILESC/N=C(\NCCC(=O)OC(C)C)NCc1nc(C(F)(F)F)cs1
InChIInChI=1S/C13H19F3N4O2S/c1-8(2)22-11(21)4-5-18-12(17-3)19-6-10-20-9(7-23-10)13(14,15)16/h7-8H,4-6H2,1-3H3,(H2,17,18,19)
InChIKeySEGIOHGUEUBFDH-UHFFFAOYSA-N
XLogP2.17
TPSA75.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.38
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze propan-2-yl 3-[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]propanoate 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

methyl 5-[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]pentanoate;hydroiodide
CID 111618015
2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111617770
1-butyl-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111615403
1-[2-(methanesulfonamido)ethyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111616292
2-methyl-N-[2-[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]ethyl]propanamide
CID 111688602
tert-butyl N-methyl-N-[2-[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111617380
1-[2-(3,5-dichlorophenyl)ethyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111615740
2-methyl-1-(2-phenylethyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111616614
2-methyl-1-(3-phenoxypropyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111615968
1-[2-(diethylsulfamoyl)ethyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111985832
2-methyl-1-[(4-propan-2-yloxyphenyl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111689788
methyl 2-methyl-3-[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]propanoate;hydroiodide
CID 111687593

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]propanoate?
The IUPAC name of propan-2-yl 3-[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]propanoate (CID 111615884) is propan-2-yl 3-[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]propanoate.
What is the SMILES notation for propan-2-yl 3-[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]propanoate?
The canonical SMILES for propan-2-yl 3-[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]propanoate is C/N=C(\NCCC(=O)OC(C)C)NCc1nc(C(F)(F)F)cs1.
What is the InChIKey of propan-2-yl 3-[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]propanoate?
The InChIKey is SEGIOHGUEUBFDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N4O2S/c1-8(2)22-11(21)4-5-18-12(17-3)19-6-10-20-9(7-23-10)13(14,15)16/h7-8H,4-6H2,1-3H3,(H2,17,18,19).
What are the key properties of propan-2-yl 3-[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]propanoate?
propan-2-yl 3-[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]propanoate has a molecular weight of 352.38 g/mol, XLogP of 2.17, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]propanoate is sourced from PubChem (CID 111615884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).