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

C19H30F3N5S2 — CID 111688424

IUPAC1-ethyl-2-[(1-thiomorpholin-4-ylcyclopentyl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
SMILESCCN/C(=N\CC1(N2CCSCC2)CCCC1)NCCc1nc(C(F)(F)F)cs1
InChIInChI=1S/C19H30F3N5S2/c1-2-23-17(24-8-5-16-26-15(13-29-16)19(20,21)22)25-14-18(6-3-4-7-18)27-9-11-28-12-10-27/h13H,2-12,14H2,1H3,(H2,23,24,25)
InChIKeyLWIQOVOQPMVXLK-UHFFFAOYSA-N
MW449.61 g/mol
LogP3.62
Rot. Bonds7

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

1-ethyl-2-[(1-thiomorpholin-4-ylcyclopentyl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine (PubChem CID 111688424) has the molecular formula C19H30F3N5S2 and a molecular weight of 449.61 g/mol. Its IUPAC name is 1-ethyl-2-[(1-thiomorpholin-4-ylcyclopentyl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(1-thiomorpholin-4-ylcyclopentyl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
PubChem CID111688424
Molecular FormulaC19H30F3N5S2
Molecular Weight449.61 g/mol
Exact Mass449.19
IUPAC Name1-ethyl-2-[(1-thiomorpholin-4-ylcyclopentyl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
SMILESCCN/C(=N\CC1(N2CCSCC2)CCCC1)NCCc1nc(C(F)(F)F)cs1
InChIInChI=1S/C19H30F3N5S2/c1-2-23-17(24-8-5-16-26-15(13-29-16)19(20,21)22)25-14-18(6-3-4-7-18)27-9-11-28-12-10-27/h13H,2-12,14H2,1H3,(H2,23,24,25)
InChIKeyLWIQOVOQPMVXLK-UHFFFAOYSA-N
XLogP3.62
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.61
LogP ≤ 53.62
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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Related Compounds

1-ethyl-3-propyl-2-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine
CID 111228595
1-ethyl-3-(2-pyridin-2-ylethyl)-2-[(1-thiomorpholin-4-ylcyclohexyl)methyl]guanidine
CID 111828431
1-ethyl-2-[(1-methylpyrrolidin-2-yl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111689664
1-ethyl-2-(2-hydroxyethyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111987702
2-methyl-1-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111689580
1-ethyl-2-[2-(2-methylpiperidin-1-yl)ethyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111688503
1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111989348
1-ethyl-2-(2-methylpropyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111689949
2-butyl-1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111689135
1-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111688484
1-ethyl-2-(thiophen-2-ylmethyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111688153
1-ethyl-3-(2-methoxyethyl)-2-[(1-thiomorpholin-4-ylcyclohexyl)methyl]guanidine
CID 111825960

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(1-thiomorpholin-4-ylcyclopentyl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine?
The IUPAC name of 1-ethyl-2-[(1-thiomorpholin-4-ylcyclopentyl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine (CID 111688424) is 1-ethyl-2-[(1-thiomorpholin-4-ylcyclopentyl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[(1-thiomorpholin-4-ylcyclopentyl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine?
The canonical SMILES for 1-ethyl-2-[(1-thiomorpholin-4-ylcyclopentyl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine is CCN/C(=N\CC1(N2CCSCC2)CCCC1)NCCc1nc(C(F)(F)F)cs1.
What is the InChIKey of 1-ethyl-2-[(1-thiomorpholin-4-ylcyclopentyl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine?
The InChIKey is LWIQOVOQPMVXLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30F3N5S2/c1-2-23-17(24-8-5-16-26-15(13-29-16)19(20,21)22)25-14-18(6-3-4-7-18)27-9-11-28-12-10-27/h13H,2-12,14H2,1H3,(H2,23,24,25).
What are the key properties of 1-ethyl-2-[(1-thiomorpholin-4-ylcyclopentyl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine?
1-ethyl-2-[(1-thiomorpholin-4-ylcyclopentyl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine has a molecular weight of 449.61 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(1-thiomorpholin-4-ylcyclopentyl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine is sourced from PubChem (CID 111688424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).