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

C22H41IN6S — CID 111760266

IUPAC1-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
SMILESCCCN1CCC(N/C(=N/C)NCC2CCN(Cc3csc(CC)n3)CC2)CC1.I
InChIInChI=1S/C22H40N6S.HI/c1-4-10-27-13-8-19(9-14-27)26-22(23-3)24-15-18-6-11-28(12-7-18)16-20-17-29-21(5-2)25-20;/h17-19H,4-16H2,1-3H3,(H2,23,24,26);1H
InChIKeyVHDVUXLDWCYQPG-UHFFFAOYSA-N
MW548.58 g/mol
LogP3.57
Rot. Bonds8

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

1-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide (PubChem CID 111760266) has the molecular formula C22H41IN6S and a molecular weight of 548.58 g/mol. Its IUPAC name is 1-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
PubChem CID111760266
Molecular FormulaC22H41IN6S
Molecular Weight548.58 g/mol
Exact Mass548.22
IUPAC Name1-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
SMILESCCCN1CCC(N/C(=N/C)NCC2CCN(Cc3csc(CC)n3)CC2)CC1.I
InChIInChI=1S/C22H40N6S.HI/c1-4-10-27-13-8-19(9-14-27)26-22(23-3)24-15-18-6-11-28(12-7-18)16-20-17-29-21(5-2)25-20;/h17-19H,4-16H2,1-3H3,(H2,23,24,26);1H
InChIKeyVHDVUXLDWCYQPG-UHFFFAOYSA-N
XLogP3.57
TPSA55.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.58
LogP ≤ 53.57
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

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-butyl-3-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 111761336
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-[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-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111767214
1-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111766867
ethyl 4-[[N'-methyl-N-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111765861
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-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111789027
2-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018920
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
2-methyl-1-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111019099

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-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
The IUPAC name of 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) is 1-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)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-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
The canonical SMILES for 1-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide is CCCN1CCC(N/C(=N/C)NCC2CCN(Cc3csc(CC)n3)CC2)CC1.I.
What is the InChIKey of 1-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
The InChIKey is VHDVUXLDWCYQPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N6S.HI/c1-4-10-27-13-8-19(9-14-27)26-22(23-3)24-15-18-6-11-28(12-7-18)16-20-17-29-21(5-2)25-20;/h17-19H,4-16H2,1-3H3,(H2,23,24,26);1H.
What are the key properties of 1-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
1-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide has a molecular weight of 548.58 g/mol, XLogP of 3.57, 8 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-(1-propylpiperidin-4-yl)guanidine;hydroiodide is sourced from PubChem (CID 111760266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).