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

C18H30F3N5OS — CID 111616288

IUPAC1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
SMILESCCC(CC)C(CN/C(=N/C)NCc1nc(C(F)(F)F)cs1)N1CCOCC1
InChIInChI=1S/C18H30F3N5OS/c1-4-13(5-2)14(26-6-8-27-9-7-26)10-23-17(22-3)24-11-16-25-15(12-28-16)18(19,20)21/h12-14H,4-11H2,1-3H3,(H2,22,23,24)
InChIKeyJDOUQQFRSQMEHE-UHFFFAOYSA-N
MW421.53 g/mol
LogP2.96
Rot. Bonds8

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

1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine (PubChem CID 111616288) has the molecular formula C18H30F3N5OS and a molecular weight of 421.53 g/mol. Its IUPAC name is 1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine.

Molecular Properties

Compound Name1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
PubChem CID111616288
Molecular FormulaC18H30F3N5OS
Molecular Weight421.53 g/mol
Exact Mass421.21
IUPAC Name1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
SMILESCCC(CC)C(CN/C(=N/C)NCc1nc(C(F)(F)F)cs1)N1CCOCC1
InChIInChI=1S/C18H30F3N5OS/c1-4-13(5-2)14(26-6-8-27-9-7-26)10-23-17(22-3)24-11-16-25-15(12-28-16)18(19,20)21/h12-14H,4-11H2,1-3H3,(H2,22,23,24)
InChIKeyJDOUQQFRSQMEHE-UHFFFAOYSA-N
XLogP2.96
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 52.96
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
The IUPAC name of 1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine (CID 111616288) is 1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine.
What is the SMILES notation for 1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
The canonical SMILES for 1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine is CCC(CC)C(CN/C(=N/C)NCc1nc(C(F)(F)F)cs1)N1CCOCC1.
What is the InChIKey of 1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
The InChIKey is JDOUQQFRSQMEHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30F3N5OS/c1-4-13(5-2)14(26-6-8-27-9-7-26)10-23-17(22-3)24-11-16-25-15(12-28-16)18(19,20)21/h12-14H,4-11H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine has a molecular weight of 421.53 g/mol, XLogP of 2.96, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine is sourced from PubChem (CID 111616288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).