tert-butyl N-[2-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]-1-phenylethyl]carbamate;hydroiodide

C21H32IN5O2S — CID 109424981

About tert-butyl N-[2-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]-1-phenylethyl]carbamate;hydroiodide

tert-butyl N-[2-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]-1-phenylethyl]carbamate;hydroiodide (PubChem CID 109424981) has the molecular formula C21H32IN5O2S and a molecular weight of 545.49 g/mol. Its IUPAC name is tert-butyl N-[2-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]-1-phenylethyl]carbamate;hydroiodide.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]-1-phenylethyl]carbamate;hydroiodide
• PubChem CID: 109424981
• Molecular Formula: C21H32IN5O2S
• Molecular Weight: 545.49 g/mol
• Exact Mass: 545.13
• IUPAC Name: tert-butyl N-[2-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]-1-phenylethyl]carbamate;hydroiodide
• SMILES: C/N=C(/NCC(NC(=O)OC(C)(C)C)c1ccccc1)N(C)Cc1csc(C)n1.I
• InChI: InChI=1S/C21H31N5O2S.HI/c1-15-24-17(14-29-15)13-26(6)19(22-5)23-12-18(16-10-8-7-9-11-16)25-20(27)28-21(2,3)4;/h7-11,14,18H,12-13H2,1-6H3,(H,22,23)(H,25,27);1H
• InChIKey: FMYYDMNFFIKICY-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 78.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.49
LogP ≤ 5	4.34
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 N-[2-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]-1-phenylethyl]carbamate;hydroiodide?

The IUPAC name of tert-butyl N-[2-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]-1-phenylethyl]carbamate;hydroiodide (CID 109424981) is tert-butyl N-[2-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]-1-phenylethyl]carbamate;hydroiodide.

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

The canonical SMILES for tert-butyl N-[2-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]-1-phenylethyl]carbamate;hydroiodide is C/N=C(/NCC(NC(=O)OC(C)(C)C)c1ccccc1)N(C)Cc1csc(C)n1.I.

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

The InChIKey is FMYYDMNFFIKICY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O2S.HI/c1-15-24-17(14-29-15)13-26(6)19(22-5)23-12-18(16-10-8-7-9-11-16)25-20(27)28-21(2,3)4;/h7-11,14,18H,12-13H2,1-6H3,(H,22,23)(H,25,27);1H.

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

tert-butyl N-[2-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]-1-phenylethyl]carbamate;hydroiodide has a molecular weight of 545.49 g/mol, XLogP of 4.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]-1-phenylethyl]carbamate;hydroiodide is sourced from PubChem (CID 109424981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).