1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine

C20H31N5OS2 — CID 109456712

About 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine

1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine (PubChem CID 109456712) has the molecular formula C20H31N5OS2 and a molecular weight of 421.64 g/mol. Its IUPAC name is 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine.

Molecular Properties

• Compound Name: 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine
• PubChem CID: 109456712
• Molecular Formula: C20H31N5OS2
• Molecular Weight: 421.64 g/mol
• Exact Mass: 421.20
• IUPAC Name: 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine
• SMILES: C/N=C(/NCCCc1nc2c(s1)CCCC2)N(C)Cc1csc(C(C)OC)n1
• InChI: InChI=1S/C20H31N5OS2/c1-14(26-4)19-23-15(13-27-19)12-25(3)20(21-2)22-11-7-10-18-24-16-8-5-6-9-17(16)28-18/h13-14H,5-12H2,1-4H3,(H,21,22)
• InChIKey: CJZDEMXGXFDMIS-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 62.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.64
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine?

The IUPAC name of 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine (CID 109456712) is 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine.

What is the SMILES notation for 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine?

The canonical SMILES for 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine is C/N=C(/NCCCc1nc2c(s1)CCCC2)N(C)Cc1csc(C(C)OC)n1.

What is the InChIKey of 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine?

The InChIKey is CJZDEMXGXFDMIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5OS2/c1-14(26-4)19-23-15(13-27-19)12-25(3)20(21-2)22-11-7-10-18-24-16-8-5-6-9-17(16)28-18/h13-14H,5-12H2,1-4H3,(H,21,22).

What are the key properties of 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine?

1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine has a molecular weight of 421.64 g/mol, XLogP of 3.83, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine is sourced from PubChem (CID 109456712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).