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

C16H29N5OS — CID 111534886

IUPAC1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine
SMILESCCc1cnc(CN/C(=N\C)NCCCCN2CCOCC2)s1
InChIInChI=1S/C16H29N5OS/c1-3-14-12-19-15(23-14)13-20-16(17-2)18-6-4-5-7-21-8-10-22-11-9-21/h12H,3-11,13H2,1-2H3,(H2,17,18,20)
InChIKeyXBUIIVONXWUHRF-UHFFFAOYSA-N
MW339.51 g/mol
LogP1.48
Rot. Bonds8

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

1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine (PubChem CID 111534886) has the molecular formula C16H29N5OS and a molecular weight of 339.51 g/mol. Its IUPAC name is 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine.

Molecular Properties

Compound Name1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine
PubChem CID111534886
Molecular FormulaC16H29N5OS
Molecular Weight339.51 g/mol
Exact Mass339.21
IUPAC Name1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine
SMILESCCc1cnc(CN/C(=N\C)NCCCCN2CCOCC2)s1
InChIInChI=1S/C16H29N5OS/c1-3-14-12-19-15(23-14)13-20-16(17-2)18-6-4-5-7-21-8-10-22-11-9-21/h12H,3-11,13H2,1-2H3,(H2,17,18,20)
InChIKeyXBUIIVONXWUHRF-UHFFFAOYSA-N
XLogP1.48
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.51
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111523695
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine
CID 111534222
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine;hydroiodide
CID 111535249
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
CID 111534248
2-methyl-1-[4-(4-methylpiperazin-1-yl)butyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111524954
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111536265
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
CID 111533926
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111512881
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine;hydroiodide
CID 111534395
1-[4-(diethylamino)butyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111534887
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methylguanidine
CID 111533879
1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-(4-morpholin-4-ylbutyl)guanidine
CID 111533277

Frequently Asked Questions

What is the IUPAC name of 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine?
The IUPAC name of 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine (CID 111534886) is 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine.
What is the SMILES notation for 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine?
The canonical SMILES for 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine is CCc1cnc(CN/C(=N\C)NCCCCN2CCOCC2)s1.
What is the InChIKey of 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine?
The InChIKey is XBUIIVONXWUHRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N5OS/c1-3-14-12-19-15(23-14)13-20-16(17-2)18-6-4-5-7-21-8-10-22-11-9-21/h12H,3-11,13H2,1-2H3,(H2,17,18,20).
What are the key properties of 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine?
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine has a molecular weight of 339.51 g/mol, XLogP of 1.48, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine is sourced from PubChem (CID 111534886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).