1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine

C22H33N5OS — CID 111532429

IUPAC1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine
SMILESCCc1cnc(CCN/C(=N\C)NCc2cccc(CN3CCOC(C)C3)c2)s1
InChIInChI=1S/C22H33N5OS/c1-4-20-14-25-21(29-20)8-9-24-22(23-3)26-13-18-6-5-7-19(12-18)16-27-10-11-28-17(2)15-27/h5-7,12,14,17H,4,8-11,13,15-16H2,1-3H3,(H2,23,24,26)
InChIKeyPFVCEHFGUYNCCL-UHFFFAOYSA-N
MW415.61 g/mol
LogP2.83
Rot. Bonds8

About 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine

1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine (PubChem CID 111532429) has the molecular formula C22H33N5OS and a molecular weight of 415.61 g/mol. Its IUPAC name is 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine
PubChem CID111532429
Molecular FormulaC22H33N5OS
Molecular Weight415.61 g/mol
Exact Mass415.24
IUPAC Name1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine
SMILESCCc1cnc(CCN/C(=N\C)NCc2cccc(CN3CCOC(C)C3)c2)s1
InChIInChI=1S/C22H33N5OS/c1-4-20-14-25-21(29-20)8-9-24-22(23-3)26-13-18-6-5-7-19(12-18)16-27-10-11-28-17(2)15-27/h5-7,12,14,17H,4,8-11,13,15-16H2,1-3H3,(H2,23,24,26)
InChIKeyPFVCEHFGUYNCCL-UHFFFAOYSA-N
XLogP2.83
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.61
LogP ≤ 52.83
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-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine
CID 111957681
2-methyl-1-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-pentylguanidine
CID 111129365
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111230642
1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111534651
2-methyl-1-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-(2-morpholin-4-ylethyl)guanidine
CID 111082865
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine
CID 111170235
2-methyl-1-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-[(3-methylphenyl)methyl]guanidine
CID 111900889
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine
CID 111380143
1-(3-methoxypropyl)-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110973660
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111881580
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine
CID 110995539
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110995538

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine?
The IUPAC name of 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine (CID 111532429) is 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine.
What is the SMILES notation for 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine?
The canonical SMILES for 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine is CCc1cnc(CCN/C(=N\C)NCc2cccc(CN3CCOC(C)C3)c2)s1.
What is the InChIKey of 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine?
The InChIKey is PFVCEHFGUYNCCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5OS/c1-4-20-14-25-21(29-20)8-9-24-22(23-3)26-13-18-6-5-7-19(12-18)16-27-10-11-28-17(2)15-27/h5-7,12,14,17H,4,8-11,13,15-16H2,1-3H3,(H2,23,24,26).
What are the key properties of 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine?
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine has a molecular weight of 415.61 g/mol, XLogP of 2.83, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine is sourced from PubChem (CID 111532429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).