1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide

C20H28IN5OS — CID 111524919

IUPAC1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(CN2CCCC2=O)c1)NCc1ncc(C)s1.I
InChIInChI=1S/C20H27N5OS.HI/c1-3-21-20(24-13-18-22-11-15(2)27-18)23-12-16-6-4-7-17(10-16)14-25-9-5-8-19(25)26;/h4,6-7,10-11H,3,5,8-9,12-14H2,1-2H3,(H2,21,23,24);1H
InChIKeyBYEAJDLDBRQFAA-UHFFFAOYSA-N
MW513.45 g/mol
LogP3.45
Rot. Bonds7

About 1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide

1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide (PubChem CID 111524919) has the molecular formula C20H28IN5OS and a molecular weight of 513.45 g/mol. Its IUPAC name is 1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
PubChem CID111524919
Molecular FormulaC20H28IN5OS
Molecular Weight513.45 g/mol
Exact Mass513.11
IUPAC Name1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(CN2CCCC2=O)c1)NCc1ncc(C)s1.I
InChIInChI=1S/C20H27N5OS.HI/c1-3-21-20(24-13-18-22-11-15(2)27-18)23-12-16-6-4-7-17(10-16)14-25-9-5-8-19(25)26;/h4,6-7,10-11H,3,5,8-9,12-14H2,1-2H3,(H2,21,23,24);1H
InChIKeyBYEAJDLDBRQFAA-UHFFFAOYSA-N
XLogP3.45
TPSA69.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.45
LogP ≤ 53.45
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

1,3-diethyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110915316
1-ethyl-3-[(4-methylphenyl)methyl]-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111244374
1-ethyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111952193
1-ethyl-3-[(3-methoxyphenyl)methyl]-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111250240
2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111522756
1-ethyl-3-[(4-methoxyphenyl)methyl]-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111181379
1-ethyl-2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111524797
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111523740
2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111524149
N-[2-[[N-ethyl-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111927820
1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 109417311
1-ethyl-3-(4-methylsulfanylbutyl)-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111627599

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide (CID 111524919) is 1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(CN2CCCC2=O)c1)NCc1ncc(C)s1.I.
What is the InChIKey of 1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?
The InChIKey is BYEAJDLDBRQFAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5OS.HI/c1-3-21-20(24-13-18-22-11-15(2)27-18)23-12-16-6-4-7-17(10-16)14-25-9-5-8-19(25)26;/h4,6-7,10-11H,3,5,8-9,12-14H2,1-2H3,(H2,21,23,24);1H.
What are the key properties of 1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?
1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide has a molecular weight of 513.45 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111524919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).