1-ethyl-3-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine

C24H43N5OS — CID 109477432

IUPAC1-ethyl-3-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine
SMILESCCN/C(=N\CC1(CCO)CCCCC1)NCC1CCN(Cc2csc(CC)n2)CC1
InChIInChI=1S/C24H43N5OS/c1-3-22-28-21(18-31-22)17-29-13-8-20(9-14-29)16-26-23(25-4-2)27-19-24(12-15-30)10-6-5-7-11-24/h18,20,30H,3-17,19H2,1-2H3,(H2,25,26,27)
InChIKeyNKZADMONDLMMOH-UHFFFAOYSA-N
MW449.71 g/mol
LogP3.81
Rot. Bonds10

About 1-ethyl-3-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine

1-ethyl-3-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine (PubChem CID 109477432) has the molecular formula C24H43N5OS and a molecular weight of 449.71 g/mol. Its IUPAC name is 1-ethyl-3-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine
PubChem CID109477432
Molecular FormulaC24H43N5OS
Molecular Weight449.71 g/mol
Exact Mass449.32
IUPAC Name1-ethyl-3-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine
SMILESCCN/C(=N\CC1(CCO)CCCCC1)NCC1CCN(Cc2csc(CC)n2)CC1
InChIInChI=1S/C24H43N5OS/c1-3-22-28-21(18-31-22)17-29-13-8-20(9-14-29)16-26-23(25-4-2)27-19-24(12-15-30)10-6-5-7-11-24/h18,20,30H,3-17,19H2,1-2H3,(H2,25,26,27)
InChIKeyNKZADMONDLMMOH-UHFFFAOYSA-N
XLogP3.81
TPSA72.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.71
LogP ≤ 53.81
H-Bond Donors ≤ 53
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-[(1-ethylcyclobutyl)methyl]-3-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-2-methylguanidine
CID 109470158
1-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-3-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine;hydroiodide
CID 109477429
1-(cyclopropylmethyl)-3-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine
CID 109476862
1-ethyl-3-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-2-[(2-fluorophenyl)methyl]guanidine
CID 111764639
1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 109477247
1-ethyl-2-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-3-(2-methoxyethyl)guanidine
CID 111758516
1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 109477617
1-butyl-3-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 111761336
N-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 119129389
1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine
CID 111765635
1-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111760267
1-ethyl-2-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111761528

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine (CID 109477432) is 1-ethyl-3-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine is CCN/C(=N\CC1(CCO)CCCCC1)NCC1CCN(Cc2csc(CC)n2)CC1.
What is the InChIKey of 1-ethyl-3-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine?
The InChIKey is NKZADMONDLMMOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H43N5OS/c1-3-22-28-21(18-31-22)17-29-13-8-20(9-14-29)16-26-23(25-4-2)27-19-24(12-15-30)10-6-5-7-11-24/h18,20,30H,3-17,19H2,1-2H3,(H2,25,26,27).
What are the key properties of 1-ethyl-3-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine?
1-ethyl-3-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine has a molecular weight of 449.71 g/mol, XLogP of 3.81, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine is sourced from PubChem (CID 109477432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).