tert-butyl 3-[[N'-methyl-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide

C18H26IN5O3S — CID 109466143

About tert-butyl 3-[[N'-methyl-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide

tert-butyl 3-[[N'-methyl-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide (PubChem CID 109466143) has the molecular formula C18H26IN5O3S and a molecular weight of 519.41 g/mol. Its IUPAC name is tert-butyl 3-[[N'-methyl-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide.

Molecular Properties

• Compound Name: tert-butyl 3-[[N'-methyl-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
• PubChem CID: 109466143
• Molecular Formula: C18H26IN5O3S
• Molecular Weight: 519.41 g/mol
• Exact Mass: 519.08
• IUPAC Name: tert-butyl 3-[[N'-methyl-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
• SMILES: C/N=C(\NCc1coc(-c2cccs2)n1)NC1CN(C(=O)OC(C)(C)C)C1.I
• InChI: InChI=1S/C18H25N5O3S.HI/c1-18(2,3)26-17(24)23-9-13(10-23)22-16(19-4)20-8-12-11-25-15(21-12)14-6-5-7-27-14;/h5-7,11,13H,8-10H2,1-4H3,(H2,19,20,22);1H
• InChIKey: MDUQBFLBXFBEFK-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 91.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.41
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide?

The IUPAC name of tert-butyl 3-[[N'-methyl-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide (CID 109466143) is tert-butyl 3-[[N'-methyl-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide.

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

The canonical SMILES for tert-butyl 3-[[N'-methyl-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide is C/N=C(\NCc1coc(-c2cccs2)n1)NC1CN(C(=O)OC(C)(C)C)C1.I.

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

The InChIKey is MDUQBFLBXFBEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O3S.HI/c1-18(2,3)26-17(24)23-9-13(10-23)22-16(19-4)20-8-12-11-25-15(21-12)14-6-5-7-27-14;/h5-7,11,13H,8-10H2,1-4H3,(H2,19,20,22);1H.

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

tert-butyl 3-[[N'-methyl-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide has a molecular weight of 519.41 g/mol, XLogP of 3.31, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[N'-methyl-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 109466143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).