3-[[1-(2,6-difluorophenyl)cyclopentyl]methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine

C22H30F2N4OS — CID 109456742

IUPAC3-[[1-(2,6-difluorophenyl)cyclopentyl]methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine
SMILESC/N=C(/NCC1(c2c(F)cccc2F)CCCC1)N(C)Cc1csc(C(C)OC)n1
InChIInChI=1S/C22H30F2N4OS/c1-15(29-4)20-27-16(13-30-20)12-28(3)21(25-2)26-14-22(10-5-6-11-22)19-17(23)8-7-9-18(19)24/h7-9,13,15H,5-6,10-12,14H2,1-4H3,(H,25,26)
InChIKeyIXHVMPVBHOOQOT-UHFFFAOYSA-N
MW436.57 g/mol
LogP4.65
Rot. Bonds7

About 3-[[1-(2,6-difluorophenyl)cyclopentyl]methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine

3-[[1-(2,6-difluorophenyl)cyclopentyl]methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine (PubChem CID 109456742) has the molecular formula C22H30F2N4OS and a molecular weight of 436.57 g/mol. Its IUPAC name is 3-[[1-(2,6-difluorophenyl)cyclopentyl]methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine.

Molecular Properties

Compound Name3-[[1-(2,6-difluorophenyl)cyclopentyl]methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine
PubChem CID109456742
Molecular FormulaC22H30F2N4OS
Molecular Weight436.57 g/mol
Exact Mass436.21
IUPAC Name3-[[1-(2,6-difluorophenyl)cyclopentyl]methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine
SMILESC/N=C(/NCC1(c2c(F)cccc2F)CCCC1)N(C)Cc1csc(C(C)OC)n1
InChIInChI=1S/C22H30F2N4OS/c1-15(29-4)20-27-16(13-30-20)12-28(3)21(25-2)26-14-22(10-5-6-11-22)19-17(23)8-7-9-18(19)24/h7-9,13,15H,5-6,10-12,14H2,1-4H3,(H,25,26)
InChIKeyIXHVMPVBHOOQOT-UHFFFAOYSA-N
XLogP4.65
TPSA49.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.57
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide
CID 109454977
1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-1,2-dimethylguanidine
CID 109454618
3-[[1-(2-ethoxyethyl)cyclopentyl]methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine
CID 109456320
1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 109456429
3-[(3-fluorophenyl)methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 109455691
3-[2-(2-fluorophenyl)sulfonylethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine
CID 109454538
3-[2-(4-fluorophenyl)ethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine
CID 109454626
3-[2-(2,6-dichlorophenyl)propyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine
CID 109455008
3-[(3-chlorophenyl)methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine
CID 109455036
3-[2-(3,4-difluorophenyl)propyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 109456971
3-[(3-chlorophenyl)methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 109455035
N-[2-[[N-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]benzamide
CID 109455424

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2,6-difluorophenyl)cyclopentyl]methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine?
The IUPAC name of 3-[[1-(2,6-difluorophenyl)cyclopentyl]methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine (CID 109456742) is 3-[[1-(2,6-difluorophenyl)cyclopentyl]methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine.
What is the SMILES notation for 3-[[1-(2,6-difluorophenyl)cyclopentyl]methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine?
The canonical SMILES for 3-[[1-(2,6-difluorophenyl)cyclopentyl]methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine is C/N=C(/NCC1(c2c(F)cccc2F)CCCC1)N(C)Cc1csc(C(C)OC)n1.
What is the InChIKey of 3-[[1-(2,6-difluorophenyl)cyclopentyl]methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine?
The InChIKey is IXHVMPVBHOOQOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F2N4OS/c1-15(29-4)20-27-16(13-30-20)12-28(3)21(25-2)26-14-22(10-5-6-11-22)19-17(23)8-7-9-18(19)24/h7-9,13,15H,5-6,10-12,14H2,1-4H3,(H,25,26).
What are the key properties of 3-[[1-(2,6-difluorophenyl)cyclopentyl]methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine?
3-[[1-(2,6-difluorophenyl)cyclopentyl]methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine has a molecular weight of 436.57 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2,6-difluorophenyl)cyclopentyl]methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine is sourced from PubChem (CID 109456742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).