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

C16H26F3N5OS — CID 111615924

IUPAC1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
SMILESC/N=C(/NCCCN1CC(C)OC(C)C1)NCc1nc(C(F)(F)F)cs1
InChIInChI=1S/C16H26F3N5OS/c1-11-8-24(9-12(2)25-11)6-4-5-21-15(20-3)22-7-14-23-13(10-26-14)16(17,18)19/h10-12H,4-9H2,1-3H3,(H2,20,21,22)
InChIKeyRHXCAWAMVOJAGW-UHFFFAOYSA-N
MW393.48 g/mol
LogP2.33
Rot. Bonds6

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

1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine (PubChem CID 111615924) has the molecular formula C16H26F3N5OS and a molecular weight of 393.48 g/mol. Its IUPAC name is 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine.

Molecular Properties

Compound Name1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
PubChem CID111615924
Molecular FormulaC16H26F3N5OS
Molecular Weight393.48 g/mol
Exact Mass393.18
IUPAC Name1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
SMILESC/N=C(/NCCCN1CC(C)OC(C)C1)NCc1nc(C(F)(F)F)cs1
InChIInChI=1S/C16H26F3N5OS/c1-11-8-24(9-12(2)25-11)6-4-5-21-15(20-3)22-7-14-23-13(10-26-14)16(17,18)19/h10-12H,4-9H2,1-3H3,(H2,20,21,22)
InChIKeyRHXCAWAMVOJAGW-UHFFFAOYSA-N
XLogP2.33
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
The IUPAC name of 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine (CID 111615924) is 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine.
What is the SMILES notation for 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
The canonical SMILES for 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine is C/N=C(/NCCCN1CC(C)OC(C)C1)NCc1nc(C(F)(F)F)cs1.
What is the InChIKey of 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
The InChIKey is RHXCAWAMVOJAGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26F3N5OS/c1-11-8-24(9-12(2)25-11)6-4-5-21-15(20-3)22-7-14-23-13(10-26-14)16(17,18)19/h10-12H,4-9H2,1-3H3,(H2,20,21,22).
What are the key properties of 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine has a molecular weight of 393.48 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine is sourced from PubChem (CID 111615924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).