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

C19H31F3IN5O2S — CID 111616786

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

tert-butyl 4-[[[N-ethyl-N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide (PubChem CID 111616786) has the molecular formula C19H31F3IN5O2S and a molecular weight of 577.46 g/mol. Its IUPAC name is tert-butyl 4-[[[N-ethyl-N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

• Compound Name: tert-butyl 4-[[[N-ethyl-N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
• PubChem CID: 111616786
• Molecular Formula: C19H31F3IN5O2S
• Molecular Weight: 577.46 g/mol
• Exact Mass: 577.12
• IUPAC Name: tert-butyl 4-[[[N-ethyl-N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
• SMILES: CCN/C(=N\Cc1nc(C(F)(F)F)cs1)NCC1CCN(C(=O)OC(C)(C)C)CC1.I
• InChI: InChI=1S/C19H30F3N5O2S.HI/c1-5-23-16(25-11-15-26-14(12-30-15)19(20,21)22)24-10-13-6-8-27(9-7-13)17(28)29-18(2,3)4;/h12-13H,5-11H2,1-4H3,(H2,23,24,25);1H
• InChIKey: LKAJNKXNPODALR-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 78.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.46
LogP ≤ 5	4.48
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 4-[[[N-ethyl-N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide?

The IUPAC name of tert-butyl 4-[[[N-ethyl-N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide (CID 111616786) is tert-butyl 4-[[[N-ethyl-N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide.

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

The canonical SMILES for tert-butyl 4-[[[N-ethyl-N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide is CCN/C(=N\Cc1nc(C(F)(F)F)cs1)NCC1CCN(C(=O)OC(C)(C)C)CC1.I.

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

The InChIKey is LKAJNKXNPODALR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30F3N5O2S.HI/c1-5-23-16(25-11-15-26-14(12-30-15)19(20,21)22)24-10-13-6-8-27(9-7-13)17(28)29-18(2,3)4;/h12-13H,5-11H2,1-4H3,(H2,23,24,25);1H.

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

tert-butyl 4-[[[N-ethyl-N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide has a molecular weight of 577.46 g/mol, XLogP of 4.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[[N-ethyl-N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111616786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).