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

C21H31N5OS — CID 111531583

IUPAC1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine
SMILESCCc1cnc(CCN/C(=N\C)NCC(c2ccccc2)N2CCOCC2)s1
InChIInChI=1S/C21H31N5OS/c1-3-18-15-24-20(28-18)9-10-23-21(22-2)25-16-19(17-7-5-4-6-8-17)26-11-13-27-14-12-26/h4-8,15,19H,3,9-14,16H2,1-2H3,(H2,22,23,25)
InChIKeyBPVNVWBCUORLRS-UHFFFAOYSA-N
MW401.58 g/mol
LogP2.49
Rot. Bonds8

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

1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine (PubChem CID 111531583) has the molecular formula C21H31N5OS and a molecular weight of 401.58 g/mol. Its IUPAC name is 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine.

Molecular Properties

Compound Name1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine
PubChem CID111531583
Molecular FormulaC21H31N5OS
Molecular Weight401.58 g/mol
Exact Mass401.22
IUPAC Name1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine
SMILESCCc1cnc(CCN/C(=N\C)NCC(c2ccccc2)N2CCOCC2)s1
InChIInChI=1S/C21H31N5OS/c1-3-18-15-24-20(28-18)9-10-23-21(22-2)25-16-19(17-7-5-4-6-8-17)26-11-13-27-14-12-26/h4-8,15,19H,3,9-14,16H2,1-2H3,(H2,22,23,25)
InChIKeyBPVNVWBCUORLRS-UHFFFAOYSA-N
XLogP2.49
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.58
LogP ≤ 52.49
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-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]guanidine
CID 111532441
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111533966
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111514277
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine
CID 111536031
1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111515209
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine;hydroiodide
CID 111362046
2-methyl-1-(2-morpholin-4-yl-2-phenylethyl)-3-(2-piperidin-1-ylethyl)guanidine
CID 111416049
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine
CID 111533403
1-cyclopentyl-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine
CID 110990423
1-(3-ethyl-2-morpholin-4-ylpentyl)-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine
CID 111534462
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-(3-phenylsulfanylpropyl)guanidine
CID 111514406
1-[2-(2,3-dihydroindol-1-yl)propyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine
CID 111531205

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine?
The IUPAC name of 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine (CID 111531583) is 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine.
What is the SMILES notation for 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine?
The canonical SMILES for 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine is CCc1cnc(CCN/C(=N\C)NCC(c2ccccc2)N2CCOCC2)s1.
What is the InChIKey of 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine?
The InChIKey is BPVNVWBCUORLRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5OS/c1-3-18-15-24-20(28-18)9-10-23-21(22-2)25-16-19(17-7-5-4-6-8-17)26-11-13-27-14-12-26/h4-8,15,19H,3,9-14,16H2,1-2H3,(H2,22,23,25).
What are the key properties of 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine?
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine has a molecular weight of 401.58 g/mol, XLogP of 2.49, 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-(2-morpholin-4-yl-2-phenylethyl)guanidine is sourced from PubChem (CID 111531583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).