2-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide

C19H22IN5OS — CID 111757816

IUPAC2-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
SMILESCOc1ccc(-c2nc(C/N=C(\N)NCCc3ccccn3)cs2)cc1.I
InChIInChI=1S/C19H21N5OS.HI/c1-25-17-7-5-14(6-8-17)18-24-16(13-26-18)12-23-19(20)22-11-9-15-4-2-3-10-21-15;/h2-8,10,13H,9,11-12H2,1H3,(H3,20,22,23);1H
InChIKeyJEMAMAOPQWIEKR-UHFFFAOYSA-N
MW495.39 g/mol
LogP3.48
Rot. Bonds7

About 2-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide

2-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide (PubChem CID 111757816) has the molecular formula C19H22IN5OS and a molecular weight of 495.39 g/mol. Its IUPAC name is 2-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
PubChem CID111757816
Molecular FormulaC19H22IN5OS
Molecular Weight495.39 g/mol
Exact Mass495.06
IUPAC Name2-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
SMILESCOc1ccc(-c2nc(C/N=C(\N)NCCc3ccccn3)cs2)cc1.I
InChIInChI=1S/C19H21N5OS.HI/c1-25-17-7-5-14(6-8-17)18-24-16(13-26-18)12-23-19(20)22-11-9-15-4-2-3-10-21-15;/h2-8,10,13H,9,11-12H2,1H3,(H3,20,22,23);1H
InChIKeyJEMAMAOPQWIEKR-UHFFFAOYSA-N
XLogP3.48
TPSA85.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.39
LogP ≤ 53.48
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

2-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111038291
2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111806949
1-[2-(4-methoxyphenyl)ethyl]-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
CID 110925910
2-[(4-propan-2-yloxyphenyl)methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111045369
1-ethyl-3-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]-2-(pyridin-2-ylmethyl)guanidine
CID 110970187
1-(3-methylbutyl)-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 111038251
2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111084544
1-(2-methylpropyl)-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 111038263
2-[[4-(phenoxymethyl)phenyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111054276
2-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111100736
1-(3-ethoxypropyl)-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine
CID 111038280
1-ethyl-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110969621

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
The IUPAC name of 2-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide (CID 111757816) is 2-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide is COc1ccc(-c2nc(C/N=C(\N)NCCc3ccccn3)cs2)cc1.I.
What is the InChIKey of 2-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
The InChIKey is JEMAMAOPQWIEKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5OS.HI/c1-25-17-7-5-14(6-8-17)18-24-16(13-26-18)12-23-19(20)22-11-9-15-4-2-3-10-21-15;/h2-8,10,13H,9,11-12H2,1H3,(H3,20,22,23);1H.
What are the key properties of 2-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
2-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide has a molecular weight of 495.39 g/mol, XLogP of 3.48, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111757816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).