1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine

C19H23N7S — CID 111352044

IUPAC1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
SMILESC/N=C(/NCCCn1c(C)nc2ccccc21)NCc1cn2ccsc2n1
InChIInChI=1S/C19H23N7S/c1-14-23-16-6-3-4-7-17(16)26(14)9-5-8-21-18(20-2)22-12-15-13-25-10-11-27-19(25)24-15/h3-4,6-7,10-11,13H,5,8-9,12H2,1-2H3,(H2,20,21,22)
InChIKeyTUDDJYBVTXZBPD-UHFFFAOYSA-N
MW381.51 g/mol
LogP2.81
Rot. Bonds6

About 1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine

1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine (PubChem CID 111352044) has the molecular formula C19H23N7S and a molecular weight of 381.51 g/mol. Its IUPAC name is 1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine.

Molecular Properties

Compound Name1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
PubChem CID111352044
Molecular FormulaC19H23N7S
Molecular Weight381.51 g/mol
Exact Mass381.17
IUPAC Name1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
SMILESC/N=C(/NCCCn1c(C)nc2ccccc21)NCc1cn2ccsc2n1
InChIInChI=1S/C19H23N7S/c1-14-23-16-6-3-4-7-17(16)26(14)9-5-8-21-18(20-2)22-12-15-13-25-10-11-27-19(25)24-15/h3-4,6-7,10-11,13H,5,8-9,12H2,1-2H3,(H2,20,21,22)
InChIKeyTUDDJYBVTXZBPD-UHFFFAOYSA-N
XLogP2.81
TPSA71.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.51
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(5-methylimidazo[1,2-a]pyridin-2-yl)methyl]guanidine
CID 111785627
2-imidazo[2,1-b][1,3]thiazol-6-yl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]acetamide
CID 22110735
2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(5-methylimidazo[1,2-a]pyridin-2-yl)methyl]guanidine;hydroiodide
CID 111785626
1-(2-imidazo[1,2-a]pyridin-2-ylethyl)-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111352118
2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(4-methylsulfanylphenyl)methyl]guanidine
CID 111352602
2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111553878
1-[[2-(methoxymethyl)phenyl]methyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111352544
methyl 6-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]hexanoate
CID 111352368
2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111352916
1-hexyl-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methylguanidine
CID 111161517
N-[3-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]propyl]benzamide
CID 111353072
1-(3-imidazol-1-ylpropyl)-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111352474

Frequently Asked Questions

What is the IUPAC name of 1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine?
The IUPAC name of 1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine (CID 111352044) is 1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine.
What is the SMILES notation for 1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine?
The canonical SMILES for 1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine is C/N=C(/NCCCn1c(C)nc2ccccc21)NCc1cn2ccsc2n1.
What is the InChIKey of 1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine?
The InChIKey is TUDDJYBVTXZBPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N7S/c1-14-23-16-6-3-4-7-17(16)26(14)9-5-8-21-18(20-2)22-12-15-13-25-10-11-27-19(25)24-15/h3-4,6-7,10-11,13H,5,8-9,12H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine?
1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine has a molecular weight of 381.51 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 6 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-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine is sourced from PubChem (CID 111352044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).