1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine

C24H37N5OS — CID 109456376

IUPAC1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
SMILESC/N=C(/NCc1ccccc1CN1CCC(C)CC1)N(C)Cc1csc(C(C)OC)n1
InChIInChI=1S/C24H37N5OS/c1-18-10-12-29(13-11-18)15-21-9-7-6-8-20(21)14-26-24(25-3)28(4)16-22-17-31-23(27-22)19(2)30-5/h6-9,17-19H,10-16H2,1-5H3,(H,25,26)
InChIKeyOAPWUSUPKSXIFA-UHFFFAOYSA-N
MW443.66 g/mol
LogP4.29
Rot. Bonds8

About 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine

1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine (PubChem CID 109456376) has the molecular formula C24H37N5OS and a molecular weight of 443.66 g/mol. Its IUPAC name is 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
PubChem CID109456376
Molecular FormulaC24H37N5OS
Molecular Weight443.66 g/mol
Exact Mass443.27
IUPAC Name1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
SMILESC/N=C(/NCc1ccccc1CN1CCC(C)CC1)N(C)Cc1csc(C(C)OC)n1
InChIInChI=1S/C24H37N5OS/c1-18-10-12-29(13-11-18)15-21-9-7-6-8-20(21)14-26-24(25-3)28(4)16-22-17-31-23(27-22)19(2)30-5/h6-9,17-19H,10-16H2,1-5H3,(H,25,26)
InChIKeyOAPWUSUPKSXIFA-UHFFFAOYSA-N
XLogP4.29
TPSA52.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.66
LogP ≤ 54.29
H-Bond Donors ≤ 51
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-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-3-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 109455401
3-[(2-ethoxyphenyl)methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine
CID 109454938
1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[[2-(phenoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 109454583
1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine;hydroiodide
CID 109454933
3-[2-(4-benzylpiperazin-1-yl)ethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine
CID 109456734
1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 109454949
1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 109455767
1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide
CID 109454879
1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[2-(2-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
CID 109457053
1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[2-(2-methylphenyl)ethyl]guanidine
CID 109454492
1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 109455435
1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-(2-phenylcyclopropyl)guanidine;hydroiodide
CID 109454563

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine?
The IUPAC name of 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine (CID 109456376) is 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine.
What is the SMILES notation for 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine?
The canonical SMILES for 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine is C/N=C(/NCc1ccccc1CN1CCC(C)CC1)N(C)Cc1csc(C(C)OC)n1.
What is the InChIKey of 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine?
The InChIKey is OAPWUSUPKSXIFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N5OS/c1-18-10-12-29(13-11-18)15-21-9-7-6-8-20(21)14-26-24(25-3)28(4)16-22-17-31-23(27-22)19(2)30-5/h6-9,17-19H,10-16H2,1-5H3,(H,25,26).
What are the key properties of 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine?
1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine has a molecular weight of 443.66 g/mol, XLogP of 4.29, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine is sourced from PubChem (CID 109456376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).