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

C21H30IN5OS — CID 111934738

IUPAC1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(N2CCCCC2=O)cc1)NCCc1csc(C)n1.I
InChIInChI=1S/C21H29N5OS.HI/c1-3-22-21(23-12-11-18-15-28-16(2)25-18)24-14-17-7-9-19(10-8-17)26-13-5-4-6-20(26)27;/h7-10,15H,3-6,11-14H2,1-2H3,(H2,22,23,24);1H
InChIKeyUVTQJCCHIPUWQI-UHFFFAOYSA-N
MW527.48 g/mol
LogP3.88
Rot. Bonds7

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

1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111934738) has the molecular formula C21H30IN5OS and a molecular weight of 527.48 g/mol. Its IUPAC name is 1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111934738
Molecular FormulaC21H30IN5OS
Molecular Weight527.48 g/mol
Exact Mass527.12
IUPAC Name1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(N2CCCCC2=O)cc1)NCCc1csc(C)n1.I
InChIInChI=1S/C21H29N5OS.HI/c1-3-22-21(23-12-11-18-15-28-16(2)25-18)24-14-17-7-9-19(10-8-17)26-13-5-4-6-20(26)27;/h7-10,15H,3-6,11-14H2,1-2H3,(H2,22,23,24);1H
InChIKeyUVTQJCCHIPUWQI-UHFFFAOYSA-N
XLogP3.88
TPSA69.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.48
LogP ≤ 53.88
H-Bond Donors ≤ 52
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

3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 109421935
1-ethyl-2-[(4-methylphenyl)methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111243977
1-ethyl-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111415848
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111131669
1-tert-butyl-3-ethyl-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 110964376
1-ethyl-3-(2-methylpropyl)-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111180382
1-ethyl-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111415849
2-benzyl-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 110954784
1-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111413634
1-butyl-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111151756
1-ethyl-3-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111519448
1-ethyl-3-(2-imidazo[1,2-a]pyridin-2-ylethyl)-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111413118

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide (CID 111934738) is 1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(N2CCCCC2=O)cc1)NCCc1csc(C)n1.I.
What is the InChIKey of 1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is UVTQJCCHIPUWQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5OS.HI/c1-3-22-21(23-12-11-18-15-28-16(2)25-18)24-14-17-7-9-19(10-8-17)26-13-5-4-6-20(26)27;/h7-10,15H,3-6,11-14H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide?
1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 527.48 g/mol, XLogP of 3.88, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111934738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).