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

C23H33N5O2S — CID 109455030

IUPAC1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1ccc(C(=O)N2CCCCC2)cc1)N(C)Cc1csc(C(C)OC)n1
InChIInChI=1S/C23H33N5O2S/c1-17(30-4)21-26-20(16-31-21)15-27(3)23(24-2)25-14-18-8-10-19(11-9-18)22(29)28-12-6-5-7-13-28/h8-11,16-17H,5-7,12-15H2,1-4H3,(H,24,25)
InChIKeyQGMYTHAYYXGNSQ-UHFFFAOYSA-N
MW443.62 g/mol
LogP3.68
Rot. Bonds7

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

1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine (PubChem CID 109455030) has the molecular formula C23H33N5O2S and a molecular weight of 443.62 g/mol. Its IUPAC name is 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine
PubChem CID109455030
Molecular FormulaC23H33N5O2S
Molecular Weight443.62 g/mol
Exact Mass443.24
IUPAC Name1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1ccc(C(=O)N2CCCCC2)cc1)N(C)Cc1csc(C(C)OC)n1
InChIInChI=1S/C23H33N5O2S/c1-17(30-4)21-26-20(16-31-21)15-27(3)23(24-2)25-14-18-8-10-19(11-9-18)22(29)28-12-6-5-7-13-28/h8-11,16-17H,5-7,12-15H2,1-4H3,(H,24,25)
InChIKeyQGMYTHAYYXGNSQ-UHFFFAOYSA-N
XLogP3.68
TPSA70.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.62
LogP ≤ 53.68
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]-1,2-dimethyl-3-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 109454949
1-[4-[[[N-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 109457015
N-[4-[[[N-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]butanamide
CID 109454648
1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-(5-piperidin-1-ylpentyl)guanidine
CID 109456958
1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 109456429
1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 109455458
3-[(3-chlorophenyl)methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine
CID 109455036
3-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine
CID 109457066
N-[2-[[N-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]benzamide
CID 109455424
3-[(3-bromo-4-methoxyphenyl)methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 109455025
3-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 109457065
3-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine
CID 109455322

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine?
The IUPAC name of 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine (CID 109455030) is 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine is C/N=C(/NCc1ccc(C(=O)N2CCCCC2)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-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine?
The InChIKey is QGMYTHAYYXGNSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O2S/c1-17(30-4)21-26-20(16-31-21)15-27(3)23(24-2)25-14-18-8-10-19(11-9-18)22(29)28-12-6-5-7-13-28/h8-11,16-17H,5-7,12-15H2,1-4H3,(H,24,25).
What are the key properties of 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine?
1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine has a molecular weight of 443.62 g/mol, XLogP of 3.68, 7 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-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine is sourced from PubChem (CID 109455030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).