1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine

C20H35N5OS — CID 111759829

About 1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine

1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine (PubChem CID 111759829) has the molecular formula C20H35N5OS and a molecular weight of 393.60 g/mol. Its IUPAC name is 1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine.

Molecular Properties

• Compound Name: 1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
• PubChem CID: 111759829
• Molecular Formula: C20H35N5OS
• Molecular Weight: 393.60 g/mol
• Exact Mass: 393.26
• IUPAC Name: 1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
• SMILES: C/N=C(\NCCc1sc(C)nc1C)NCC1(N2CCOCC2)CCCCC1
• InChI: InChI=1S/C20H35N5OS/c1-16-18(27-17(2)24-16)7-10-22-19(21-3)23-15-20(8-5-4-6-9-20)25-11-13-26-14-12-25/h4-15H2,1-3H3,(H2,21,22,23)
• InChIKey: DOJWPZUYKDUHBN-UHFFFAOYSA-N
• XLogP: 2.50
• TPSA: 61.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.60
LogP ≤ 5	2.50
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'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine?

The IUPAC name of 1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine (CID 111759829) is 1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine.

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

The canonical SMILES for 1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine is C/N=C(\NCCc1sc(C)nc1C)NCC1(N2CCOCC2)CCCCC1.

What is the InChIKey of 1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine?

The InChIKey is DOJWPZUYKDUHBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5OS/c1-16-18(27-17(2)24-16)7-10-22-19(21-3)23-15-20(8-5-4-6-9-20)25-11-13-26-14-12-25/h4-15H2,1-3H3,(H2,21,22,23).

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

1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine has a molecular weight of 393.60 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine is sourced from PubChem (CID 111759829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).