1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine

C20H26N6S — CID 111393763

IUPAC1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
SMILESC/N=C(\NCc1ccc(CN2CCCC2)cc1)NCc1cn2ccsc2n1
InChIInChI=1S/C20H26N6S/c1-21-19(23-13-18-15-26-10-11-27-20(26)24-18)22-12-16-4-6-17(7-5-16)14-25-8-2-3-9-25/h4-7,10-11,15H,2-3,8-9,12-14H2,1H3,(H2,21,22,23)
InChIKeyINGZSIDCJQPHCE-UHFFFAOYSA-N
MW382.54 g/mol
LogP2.86
Rot. Bonds6

About 1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine

1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine (PubChem CID 111393763) has the molecular formula C20H26N6S and a molecular weight of 382.54 g/mol. Its IUPAC name is 1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
PubChem CID111393763
Molecular FormulaC20H26N6S
Molecular Weight382.54 g/mol
Exact Mass382.19
IUPAC Name1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
SMILESC/N=C(\NCc1ccc(CN2CCCC2)cc1)NCc1cn2ccsc2n1
InChIInChI=1S/C20H26N6S/c1-21-19(23-13-18-15-26-10-11-27-20(26)24-18)22-12-16-4-6-17(7-5-16)14-25-8-2-3-9-25/h4-7,10-11,15H,2-3,8-9,12-14H2,1H3,(H2,21,22,23)
InChIKeyINGZSIDCJQPHCE-UHFFFAOYSA-N
XLogP2.86
TPSA56.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.54
LogP ≤ 52.86
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'}

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Related Compounds

1-ethyl-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111410987
1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111412843
1-[(3-fluoro-4-methylphenyl)methyl]-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methylguanidine
CID 111845551
2-methyl-1-[(6-methyl-2-pyridinyl)methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111394473
1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 111325938
2-methyl-1-propan-2-yl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111125403
2-methyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111411282
1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111249562
2-methyl-1-(1,2-oxazol-3-ylmethyl)-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111965306
1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 109403342
2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111411412
1-[2-(4-ethylphenyl)-2-methylpropyl]-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methylguanidine;hydroiodide
CID 109464907

Frequently Asked Questions

What is the IUPAC name of 1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine (CID 111393763) is 1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine is C/N=C(\NCc1ccc(CN2CCCC2)cc1)NCc1cn2ccsc2n1.
What is the InChIKey of 1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine?
The InChIKey is INGZSIDCJQPHCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6S/c1-21-19(23-13-18-15-26-10-11-27-20(26)24-18)22-12-16-4-6-17(7-5-16)14-25-8-2-3-9-25/h4-7,10-11,15H,2-3,8-9,12-14H2,1H3,(H2,21,22,23).
What are the key properties of 1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine?
1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine has a molecular weight of 382.54 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111393763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).