1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-(6-oxopiperidin-3-yl)guanidine;hydroiodide

C13H22IN5OS — CID 119155076

IUPAC1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-(6-oxopiperidin-3-yl)guanidine;hydroiodide
SMILESCCc1nc(CN/C(=N\C)NC2CCC(=O)NC2)cs1.I
InChIInChI=1S/C13H21N5OS.HI/c1-3-12-17-10(8-20-12)7-16-13(14-2)18-9-4-5-11(19)15-6-9;/h8-9H,3-7H2,1-2H3,(H,15,19)(H2,14,16,18);1H
InChIKeyILTCJUVKFBNKNO-UHFFFAOYSA-N
MW423.32 g/mol
LogP1.27
Rot. Bonds4

About 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-(6-oxopiperidin-3-yl)guanidine;hydroiodide

1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-(6-oxopiperidin-3-yl)guanidine;hydroiodide (PubChem CID 119155076) has the molecular formula C13H22IN5OS and a molecular weight of 423.32 g/mol. Its IUPAC name is 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-(6-oxopiperidin-3-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-(6-oxopiperidin-3-yl)guanidine;hydroiodide
PubChem CID119155076
Molecular FormulaC13H22IN5OS
Molecular Weight423.32 g/mol
Exact Mass423.06
IUPAC Name1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-(6-oxopiperidin-3-yl)guanidine;hydroiodide
SMILESCCc1nc(CN/C(=N\C)NC2CCC(=O)NC2)cs1.I
InChIInChI=1S/C13H21N5OS.HI/c1-3-12-17-10(8-20-12)7-16-13(14-2)18-9-4-5-11(19)15-6-9;/h8-9H,3-7H2,1-2H3,(H,15,19)(H2,14,16,18);1H
InChIKeyILTCJUVKFBNKNO-UHFFFAOYSA-N
XLogP1.27
TPSA78.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.32
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-cyclopentyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methylguanidine
CID 110990983
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-methylguanidine
CID 109462580
2-[[N'-methyl-N-(6-oxopiperidin-3-yl)carbamimidoyl]amino]-N-propan-2-ylacetamide
CID 119158441
1-cyclobutyl-2-methyl-3-(6-oxopiperidin-3-yl)guanidine
CID 119153908
1-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-2-methyl-3-(6-oxopiperidin-3-yl)guanidine
CID 119159768
(5S)-5-[(2-propyl-1,3-thiazol-4-yl)methylamino]azepan-2-one
CID 125441249
5-[(2-propyl-1,3-thiazol-4-yl)methylamino]azepan-2-one
CID 122563665
2-methyl-1-(6-oxopiperidin-3-yl)-3-(2-thiomorpholin-4-ylethyl)guanidine
CID 119153906
1-[(3-hydroxythiolan-3-yl)methyl]-2-methyl-3-(6-oxopiperidin-3-yl)guanidine;hydroiodide
CID 119162139
1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111832730
1-cyclopentyl-3-ethyl-2-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 110990984
1-cyclopropyl-2-methyl-3-[(4-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 119114480

Frequently Asked Questions

What is the IUPAC name of 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-(6-oxopiperidin-3-yl)guanidine;hydroiodide?
The IUPAC name of 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-(6-oxopiperidin-3-yl)guanidine;hydroiodide (CID 119155076) is 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-(6-oxopiperidin-3-yl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-(6-oxopiperidin-3-yl)guanidine;hydroiodide?
The canonical SMILES for 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-(6-oxopiperidin-3-yl)guanidine;hydroiodide is CCc1nc(CN/C(=N\C)NC2CCC(=O)NC2)cs1.I.
What is the InChIKey of 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-(6-oxopiperidin-3-yl)guanidine;hydroiodide?
The InChIKey is ILTCJUVKFBNKNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5OS.HI/c1-3-12-17-10(8-20-12)7-16-13(14-2)18-9-4-5-11(19)15-6-9;/h8-9H,3-7H2,1-2H3,(H,15,19)(H2,14,16,18);1H.
What are the key properties of 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-(6-oxopiperidin-3-yl)guanidine;hydroiodide?
1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-(6-oxopiperidin-3-yl)guanidine;hydroiodide has a molecular weight of 423.32 g/mol, XLogP of 1.27, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-(6-oxopiperidin-3-yl)guanidine;hydroiodide is sourced from PubChem (CID 119155076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).