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

C21H32IN5S — CID 111411412

IUPAC2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1csc(C)n1)NCc1ccc(CN2CCCCC2)cc1.I
InChIInChI=1S/C21H31N5S.HI/c1-17-25-20(16-27-17)10-11-23-21(22-2)24-14-18-6-8-19(9-7-18)15-26-12-4-3-5-13-26;/h6-9,16H,3-5,10-15H2,1-2H3,(H2,22,23,24);1H
InChIKeySTTJMSAEFLHQLJ-UHFFFAOYSA-N
MW513.49 g/mol
LogP3.96
Rot. Bonds7

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

2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111411412) has the molecular formula C21H32IN5S and a molecular weight of 513.49 g/mol. Its IUPAC name is 2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111411412
Molecular FormulaC21H32IN5S
Molecular Weight513.49 g/mol
Exact Mass513.14
IUPAC Name2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1csc(C)n1)NCc1ccc(CN2CCCCC2)cc1.I
InChIInChI=1S/C21H31N5S.HI/c1-17-25-20(16-27-17)10-11-23-21(22-2)24-14-18-6-8-19(9-7-18)15-26-12-4-3-5-13-26;/h6-9,16H,3-5,10-15H2,1-2H3,(H2,22,23,24);1H
InChIKeySTTJMSAEFLHQLJ-UHFFFAOYSA-N
XLogP3.96
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.49
LogP ≤ 53.96
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-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111934632
1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111393694
2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111933002
1-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111934588
2-methyl-1-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111934314
2-methyl-1-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111393885
2-methyl-1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111934600
ethyl 4-[[[N'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]methyl]benzoate;hydroiodide
CID 111932295
2-methyl-1-[(6-methyl-2-pyridinyl)methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111394473
2-methyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111411282
2-methyl-1-(1,2-oxazol-3-ylmethyl)-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111965306
1-[(2-chlorophenyl)methyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111175145

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111411412) is 2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is C/N=C(\NCCc1csc(C)n1)NCc1ccc(CN2CCCCC2)cc1.I.
What is the InChIKey of 2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is STTJMSAEFLHQLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5S.HI/c1-17-25-20(16-27-17)10-11-23-21(22-2)24-14-18-6-8-19(9-7-18)15-26-12-4-3-5-13-26;/h6-9,16H,3-5,10-15H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 513.49 g/mol, XLogP of 3.96, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111411412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).