3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine

C20H27FN4OS — CID 109425132

IUPAC3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
SMILESC/N=C(/NCC1(c2cccc(F)c2)CCOCC1)N(C)Cc1csc(C)n1
InChIInChI=1S/C20H27FN4OS/c1-15-24-18(13-27-15)12-25(3)19(22-2)23-14-20(7-9-26-10-8-20)16-5-4-6-17(21)11-16/h4-6,11,13H,7-10,12,14H2,1-3H3,(H,22,23)
InChIKeyPPSBTSMBWUFZFH-UHFFFAOYSA-N
MW390.53 g/mol
LogP3.35
Rot. Bonds5

About 3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine

3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine (PubChem CID 109425132) has the molecular formula C20H27FN4OS and a molecular weight of 390.53 g/mol. Its IUPAC name is 3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
PubChem CID109425132
Molecular FormulaC20H27FN4OS
Molecular Weight390.53 g/mol
Exact Mass390.19
IUPAC Name3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
SMILESC/N=C(/NCC1(c2cccc(F)c2)CCOCC1)N(C)Cc1csc(C)n1
InChIInChI=1S/C20H27FN4OS/c1-15-24-18(13-27-15)12-25(3)19(22-2)23-14-20(7-9-26-10-8-20)16-5-4-6-17(21)11-16/h4-6,11,13H,7-10,12,14H2,1-3H3,(H,22,23)
InChIKeyPPSBTSMBWUFZFH-UHFFFAOYSA-N
XLogP3.35
TPSA49.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 53.35
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

3-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109422741
3-[[1-(4-fluorophenyl)cyclopropyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109423439
3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111271519
3-[[4-(dimethylamino)oxan-4-yl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109421480
N-[2-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide
CID 109422918
3-[[1-(2-bromophenyl)cyclopropyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109422738
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine;hydroiodide
CID 109422121
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111307317
3-[3-(3-fluoro-N-methylanilino)propyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109420827
1-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111225762
1,2-dimethyl-3-[(3-methylphenyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109424994
2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111932629

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine?
The IUPAC name of 3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine (CID 109425132) is 3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine.
What is the SMILES notation for 3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine?
The canonical SMILES for 3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine is C/N=C(/NCC1(c2cccc(F)c2)CCOCC1)N(C)Cc1csc(C)n1.
What is the InChIKey of 3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine?
The InChIKey is PPSBTSMBWUFZFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN4OS/c1-15-24-18(13-27-15)12-25(3)19(22-2)23-14-20(7-9-26-10-8-20)16-5-4-6-17(21)11-16/h4-6,11,13H,7-10,12,14H2,1-3H3,(H,22,23).
What are the key properties of 3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine?
3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine has a molecular weight of 390.53 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine is sourced from PubChem (CID 109425132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).