tert-butyl N-[3-[[N-ethyl-N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]propyl]carbamate

C16H26F3N5O2S — CID 111617803

IUPACtert-butyl N-[3-[[N-ethyl-N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]propyl]carbamate
SMILESCCN/C(=N\Cc1nc(C(F)(F)F)cs1)NCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C16H26F3N5O2S/c1-5-20-13(21-7-6-8-22-14(25)26-15(2,3)4)23-9-12-24-11(10-27-12)16(17,18)19/h10H,5-9H2,1-4H3,(H,22,25)(H2,20,21,23)
InChIKeyRHUCRZDPJMBWJM-UHFFFAOYSA-N
MW409.48 g/mol
LogP3.13
Rot. Bonds7

About tert-butyl N-[3-[[N-ethyl-N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]propyl]carbamate

tert-butyl N-[3-[[N-ethyl-N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]propyl]carbamate (PubChem CID 111617803) has the molecular formula C16H26F3N5O2S and a molecular weight of 409.48 g/mol. Its IUPAC name is tert-butyl N-[3-[[N-ethyl-N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[N-ethyl-N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]propyl]carbamate
PubChem CID111617803
Molecular FormulaC16H26F3N5O2S
Molecular Weight409.48 g/mol
Exact Mass409.18
IUPAC Nametert-butyl N-[3-[[N-ethyl-N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]propyl]carbamate
SMILESCCN/C(=N\Cc1nc(C(F)(F)F)cs1)NCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C16H26F3N5O2S/c1-5-20-13(21-7-6-8-22-14(25)26-15(2,3)4)23-9-12-24-11(10-27-12)16(17,18)19/h10H,5-9H2,1-4H3,(H,22,25)(H2,20,21,23)
InChIKeyRHUCRZDPJMBWJM-UHFFFAOYSA-N
XLogP3.13
TPSA87.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[3-[[N-ethyl-N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]propyl]carbamate 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

1-ethyl-3-(3-methoxypropyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111615404
1-(3-ethoxypropyl)-3-ethyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111614995
1-ethyl-3-[4-(2-methoxyethoxy)butyl]-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111615322
1-ethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111616191
tert-butyl 4-[[[N-ethyl-N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111616786
1-ethyl-3-[4-[methyl(propan-2-yl)amino]butyl]-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111614999
1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111617992
1-(3-cyclopentyloxypropyl)-3-ethyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111617331
1-[3-(azepan-1-yl)propyl]-3-ethyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111615442
1-ethyl-3-[4-(pyridin-2-ylamino)butyl]-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111616199
1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-ethyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111616364
methyl 4-[2-[[N-ethyl-N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]ethyl]benzoate;hydroiodide
CID 111615237

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[N-ethyl-N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[N-ethyl-N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]propyl]carbamate (CID 111617803) is tert-butyl N-[3-[[N-ethyl-N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[N-ethyl-N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[N-ethyl-N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]propyl]carbamate is CCN/C(=N\Cc1nc(C(F)(F)F)cs1)NCCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[[N-ethyl-N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]propyl]carbamate?
The InChIKey is RHUCRZDPJMBWJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26F3N5O2S/c1-5-20-13(21-7-6-8-22-14(25)26-15(2,3)4)23-9-12-24-11(10-27-12)16(17,18)19/h10H,5-9H2,1-4H3,(H,22,25)(H2,20,21,23).
What are the key properties of tert-butyl N-[3-[[N-ethyl-N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]propyl]carbamate?
tert-butyl N-[3-[[N-ethyl-N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]propyl]carbamate has a molecular weight of 409.48 g/mol, XLogP of 3.13, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[N-ethyl-N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]propyl]carbamate is sourced from PubChem (CID 111617803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).