1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide

C19H26IN5OS — CID 111776879

IUPAC1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(N2CCCC2=O)cc1)NCc1nc(C)c(C)s1.I
InChIInChI=1S/C19H25N5OS.HI/c1-13-14(2)26-17(23-13)12-22-19(20-3)21-11-15-6-8-16(9-7-15)24-10-4-5-18(24)25;/h6-9H,4-5,10-12H2,1-3H3,(H2,20,21,22);1H
InChIKeyDQOIPLWSUOCKLS-UHFFFAOYSA-N
MW499.42 g/mol
LogP3.37
Rot. Bonds5

About 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide

1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111776879) has the molecular formula C19H26IN5OS and a molecular weight of 499.42 g/mol. Its IUPAC name is 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111776879
Molecular FormulaC19H26IN5OS
Molecular Weight499.42 g/mol
Exact Mass499.09
IUPAC Name1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(N2CCCC2=O)cc1)NCc1nc(C)c(C)s1.I
InChIInChI=1S/C19H25N5OS.HI/c1-13-14(2)26-17(23-13)12-22-19(20-3)21-11-15-6-8-16(9-7-15)24-10-4-5-18(24)25;/h6-9H,4-5,10-12H2,1-3H3,(H2,20,21,22);1H
InChIKeyDQOIPLWSUOCKLS-UHFFFAOYSA-N
XLogP3.37
TPSA69.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.42
LogP ≤ 53.37
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-ethyl-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111413084
1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111840417
2-methyl-1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111412963
2-methyl-1-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111414315
1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 109403367
2-methyl-1-(naphthalen-1-ylmethyl)-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111413883
1-[[4-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111413863
2-methyl-1-[(4-nitrophenyl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111413209
2-methyl-1-[2-(4-methylphenyl)ethyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111601627
1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111773793
1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111412843
2-methyl-1-(3-methylbutan-2-yl)-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111002084

Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide (CID 111776879) is 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide is C/N=C(/NCc1ccc(N2CCCC2=O)cc1)NCc1nc(C)c(C)s1.I.
What is the InChIKey of 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is DQOIPLWSUOCKLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5OS.HI/c1-13-14(2)26-17(23-13)12-22-19(20-3)21-11-15-6-8-16(9-7-15)24-10-4-5-18(24)25;/h6-9H,4-5,10-12H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide?
1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 499.42 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111776879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).