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

C20H36N6OS — CID 111964059

IUPAC2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
SMILESCCN/C(=N\Cc1csc(N(C)C)n1)NCC1(N2CCOCC2)CCCCC1
InChIInChI=1S/C20H36N6OS/c1-4-21-18(22-14-17-15-28-19(24-17)25(2)3)23-16-20(8-6-5-7-9-20)26-10-12-27-13-11-26/h15H,4-14,16H2,1-3H3,(H2,21,22,23)
InChIKeyLKYHPFFGAHOIQV-UHFFFAOYSA-N
MW408.62 g/mol
LogP2.30
Rot. Bonds7

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

2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine (PubChem CID 111964059) has the molecular formula C20H36N6OS and a molecular weight of 408.62 g/mol. Its IUPAC name is 2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine.

Molecular Properties

Compound Name2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
PubChem CID111964059
Molecular FormulaC20H36N6OS
Molecular Weight408.62 g/mol
Exact Mass408.27
IUPAC Name2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
SMILESCCN/C(=N\Cc1csc(N(C)C)n1)NCC1(N2CCOCC2)CCCCC1
InChIInChI=1S/C20H36N6OS/c1-4-21-18(22-14-17-15-28-19(24-17)25(2)3)23-16-20(8-6-5-7-9-20)26-10-12-27-13-11-26/h15H,4-14,16H2,1-3H3,(H2,21,22,23)
InChIKeyLKYHPFFGAHOIQV-UHFFFAOYSA-N
XLogP2.30
TPSA65.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.62
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine
CID 111963941
1-ethyl-2-[(5-methylimidazo[1,2-a]pyridin-2-yl)methyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111779856
2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine
CID 111964325
1-ethyl-2-[(3-methyl-2-pyridinyl)methyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111787793
2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-ethyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111621420
1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111791249
1-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111004388
2-[[ethylamino-[(1-morpholin-4-ylcyclohexyl)methylamino]methylidene]amino]-N-propylacetamide;hydroiodide
CID 111004110
2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111771472
1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111759798
2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[[1-(morpholin-4-ylmethyl)cyclohexyl]methyl]guanidine
CID 109467600
1-butyl-2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-ethylguanidine;hydroiodide
CID 111964242

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine?
The IUPAC name of 2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine (CID 111964059) is 2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine.
What is the SMILES notation for 2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine?
The canonical SMILES for 2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine is CCN/C(=N\Cc1csc(N(C)C)n1)NCC1(N2CCOCC2)CCCCC1.
What is the InChIKey of 2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine?
The InChIKey is LKYHPFFGAHOIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N6OS/c1-4-21-18(22-14-17-15-28-19(24-17)25(2)3)23-16-20(8-6-5-7-9-20)26-10-12-27-13-11-26/h15H,4-14,16H2,1-3H3,(H2,21,22,23).
What are the key properties of 2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine?
2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine has a molecular weight of 408.62 g/mol, XLogP of 2.30, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine is sourced from PubChem (CID 111964059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).