1-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide

C23H43IN6S — CID 111767214

IUPAC1-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
SMILESCCc1nc(CN2CCC(CN/C(=N/C)NCCCN3CCCCC3C)CC2)cs1.I
InChIInChI=1S/C23H42N6S.HI/c1-4-22-27-21(18-30-22)17-28-14-9-20(10-15-28)16-26-23(24-3)25-11-7-13-29-12-6-5-8-19(29)2;/h18-20H,4-17H2,1-3H3,(H2,24,25,26);1H
InChIKeyIMWPEONOJFVACK-UHFFFAOYSA-N
MW562.61 g/mol
LogP3.96
Rot. Bonds9

About 1-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide

1-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111767214) has the molecular formula C23H43IN6S and a molecular weight of 562.61 g/mol. Its IUPAC name is 1-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
PubChem CID111767214
Molecular FormulaC23H43IN6S
Molecular Weight562.61 g/mol
Exact Mass562.23
IUPAC Name1-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
SMILESCCc1nc(CN2CCC(CN/C(=N/C)NCCCN3CCCCC3C)CC2)cs1.I
InChIInChI=1S/C23H42N6S.HI/c1-4-22-27-21(18-30-22)17-28-14-9-20(10-15-28)16-26-23(24-3)25-11-7-13-29-12-6-5-8-19(29)2;/h18-20H,4-17H2,1-3H3,(H2,24,25,26);1H
InChIKeyIMWPEONOJFVACK-UHFFFAOYSA-N
XLogP3.96
TPSA55.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.61
LogP ≤ 53.96
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-butyl-3-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 111761336
1-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111768530
1-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111760266
1-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111766952
1-[(1-ethylpyrrolidin-3-yl)methyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111371174
1-[(1-ethylcyclobutyl)methyl]-3-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-2-methylguanidine
CID 109470158
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-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111759640
1-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111766867
2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111370522
2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111371203
2-methyl-1-[2-(2-methylpiperidin-1-yl)ethyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111932138

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide (CID 111767214) is 1-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide is CCc1nc(CN2CCC(CN/C(=N/C)NCCCN3CCCCC3C)CC2)cs1.I.
What is the InChIKey of 1-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?
The InChIKey is IMWPEONOJFVACK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42N6S.HI/c1-4-22-27-21(18-30-22)17-28-14-9-20(10-15-28)16-26-23(24-3)25-11-7-13-29-12-6-5-8-19(29)2;/h18-20H,4-17H2,1-3H3,(H2,24,25,26);1H.
What are the key properties of 1-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?
1-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 562.61 g/mol, XLogP of 3.96, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111767214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).