1-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide

C17H29F3IN5OS — CID 111616711

IUPAC1-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1nc(C(F)(F)F)cs1)NCC(C)(C)N1CC(C)OC(C)C1.I
InChIInChI=1S/C17H28F3N5OS.HI/c1-11-7-25(8-12(2)26-11)16(3,4)10-23-15(21-5)22-6-14-24-13(9-27-14)17(18,19)20;/h9,11-12H,6-8,10H2,1-5H3,(H2,21,22,23);1H
InChIKeySPBSQJYKWCKWJU-UHFFFAOYSA-N
MW535.42 g/mol
LogP3.33
Rot. Bonds5

About 1-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide

1-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide (PubChem CID 111616711) has the molecular formula C17H29F3IN5OS and a molecular weight of 535.42 g/mol. Its IUPAC name is 1-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
PubChem CID111616711
Molecular FormulaC17H29F3IN5OS
Molecular Weight535.42 g/mol
Exact Mass535.11
IUPAC Name1-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1nc(C(F)(F)F)cs1)NCC(C)(C)N1CC(C)OC(C)C1.I
InChIInChI=1S/C17H28F3N5OS.HI/c1-11-7-25(8-12(2)26-11)16(3,4)10-23-15(21-5)22-6-14-24-13(9-27-14)17(18,19)20;/h9,11-12H,6-8,10H2,1-5H3,(H2,21,22,23);1H
InChIKeySPBSQJYKWCKWJU-UHFFFAOYSA-N
XLogP3.33
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.42
LogP ≤ 53.33
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-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide (CID 111616711) is 1-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide is C/N=C(\NCc1nc(C(F)(F)F)cs1)NCC(C)(C)N1CC(C)OC(C)C1.I.
What is the InChIKey of 1-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?
The InChIKey is SPBSQJYKWCKWJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28F3N5OS.HI/c1-11-7-25(8-12(2)26-11)16(3,4)10-23-15(21-5)22-6-14-24-13(9-27-14)17(18,19)20;/h9,11-12H,6-8,10H2,1-5H3,(H2,21,22,23);1H.
What are the key properties of 1-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?
1-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide has a molecular weight of 535.42 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111616711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).