tert-butyl 3-[[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide

C18H29F3IN5O2S — CID 111617314

About tert-butyl 3-[[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide

tert-butyl 3-[[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide (PubChem CID 111617314) has the molecular formula C18H29F3IN5O2S and a molecular weight of 563.43 g/mol. Its IUPAC name is tert-butyl 3-[[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

• Compound Name: tert-butyl 3-[[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
• PubChem CID: 111617314
• Molecular Formula: C18H29F3IN5O2S
• Molecular Weight: 563.43 g/mol
• Exact Mass: 563.10
• IUPAC Name: tert-butyl 3-[[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
• SMILES: C/N=C(\NCc1nc(C(F)(F)F)cs1)NCC1CCCN(C(=O)OC(C)(C)C)C1.I
• InChI: InChI=1S/C18H28F3N5O2S.HI/c1-17(2,3)28-16(27)26-7-5-6-12(10-26)8-23-15(22-4)24-9-14-25-13(11-29-14)18(19,20)21;/h11-12H,5-10H2,1-4H3,(H2,22,23,24);1H
• InChIKey: HILGFPGAIZKQEW-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 78.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.43
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide?

The IUPAC name of tert-butyl 3-[[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide (CID 111617314) is tert-butyl 3-[[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide.

What is the SMILES notation for tert-butyl 3-[[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide?

The canonical SMILES for tert-butyl 3-[[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide is C/N=C(\NCc1nc(C(F)(F)F)cs1)NCC1CCCN(C(=O)OC(C)(C)C)C1.I.

What is the InChIKey of tert-butyl 3-[[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide?

The InChIKey is HILGFPGAIZKQEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28F3N5O2S.HI/c1-17(2,3)28-16(27)26-7-5-6-12(10-26)8-23-15(22-4)24-9-14-25-13(11-29-14)18(19,20)21;/h11-12H,5-10H2,1-4H3,(H2,22,23,24);1H.

What are the key properties of tert-butyl 3-[[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide?

tert-butyl 3-[[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide has a molecular weight of 563.43 g/mol, XLogP of 4.09, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111617314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).