1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide

C18H31F3IN5OS — CID 111616717

IUPAC1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1nc(C(F)(F)F)cs1)NCC(CC(C)C)N1CCOCC1.I
InChIInChI=1S/C18H30F3N5OS.HI/c1-4-22-17(24-11-16-25-15(12-28-16)18(19,20)21)23-10-14(9-13(2)3)26-5-7-27-8-6-26;/h12-14H,4-11H2,1-3H3,(H2,22,23,24);1H
InChIKeyHAQIACJODAHWBE-UHFFFAOYSA-N
MW549.45 g/mol
LogP3.58
Rot. Bonds8

About 1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide

1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide (PubChem CID 111616717) has the molecular formula C18H31F3IN5OS and a molecular weight of 549.45 g/mol. Its IUPAC name is 1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
PubChem CID111616717
Molecular FormulaC18H31F3IN5OS
Molecular Weight549.45 g/mol
Exact Mass549.12
IUPAC Name1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1nc(C(F)(F)F)cs1)NCC(CC(C)C)N1CCOCC1.I
InChIInChI=1S/C18H30F3N5OS.HI/c1-4-22-17(24-11-16-25-15(12-28-16)18(19,20)21)23-10-14(9-13(2)3)26-5-7-27-8-6-26;/h12-14H,4-11H2,1-3H3,(H2,22,23,24);1H
InChIKeyHAQIACJODAHWBE-UHFFFAOYSA-N
XLogP3.58
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.45
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide (CID 111616717) is 1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1nc(C(F)(F)F)cs1)NCC(CC(C)C)N1CCOCC1.I.
What is the InChIKey of 1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?
The InChIKey is HAQIACJODAHWBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30F3N5OS.HI/c1-4-22-17(24-11-16-25-15(12-28-16)18(19,20)21)23-10-14(9-13(2)3)26-5-7-27-8-6-26;/h12-14H,4-11H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?
1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide has a molecular weight of 549.45 g/mol, XLogP of 3.58, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111616717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).