1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]guanidine;hydroiodide

C20H26IN5O2S — CID 109431912

About 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]guanidine;hydroiodide

1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]guanidine;hydroiodide (PubChem CID 109431912) has the molecular formula C20H26IN5O2S and a molecular weight of 527.43 g/mol. Its IUPAC name is 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]guanidine;hydroiodide
• PubChem CID: 109431912
• Molecular Formula: C20H26IN5O2S
• Molecular Weight: 527.43 g/mol
• Exact Mass: 527.09
• IUPAC Name: 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1csc(-c2ccc(OC)cc2)n1)NCc1nc(C)c(C)o1.I
• InChI: InChI=1S/C20H25N5O2S.HI/c1-5-21-20(23-11-18-24-13(2)14(3)27-18)22-10-16-12-28-19(25-16)15-6-8-17(26-4)9-7-15;/h6-9,12H,5,10-11H2,1-4H3,(H2,21,22,23);1H
• InChIKey: CMALQQLSNGIYDH-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 84.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.43
LogP ≤ 5	4.30
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 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]guanidine;hydroiodide (CID 109431912) is 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1csc(-c2ccc(OC)cc2)n1)NCc1nc(C)c(C)o1.I.

What is the InChIKey of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]guanidine;hydroiodide?

The InChIKey is CMALQQLSNGIYDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O2S.HI/c1-5-21-20(23-11-18-24-13(2)14(3)27-18)22-10-16-12-28-19(25-16)15-6-8-17(26-4)9-7-15;/h6-9,12H,5,10-11H2,1-4H3,(H2,21,22,23);1H.

What are the key properties of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]guanidine;hydroiodide?

1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]guanidine;hydroiodide has a molecular weight of 527.43 g/mol, XLogP of 4.30, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 109431912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).