methyl 4-[[methyl-(6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]methyl]benzoate

C20H18N4O2S — CID 47025653

IUPACmethyl 4-[[methyl-(6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C)c2nn3cc(-c4ccccc4)nc3s2)cc1
InChIInChI=1S/C20H18N4O2S/c1-23(12-14-8-10-16(11-9-14)18(25)26-2)20-22-24-13-17(21-19(24)27-20)15-6-4-3-5-7-15/h3-11,13H,12H2,1-2H3
InChIKeyVZRSSQLSKRKCOI-UHFFFAOYSA-N
MW378.46 g/mol
LogP3.88
Rot. Bonds5

About methyl 4-[[methyl-(6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]methyl]benzoate

methyl 4-[[methyl-(6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]methyl]benzoate (PubChem CID 47025653) has the molecular formula C20H18N4O2S and a molecular weight of 378.46 g/mol. Its IUPAC name is methyl 4-[[methyl-(6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[methyl-(6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]methyl]benzoate
PubChem CID47025653
Molecular FormulaC20H18N4O2S
Molecular Weight378.46 g/mol
Exact Mass378.12
IUPAC Namemethyl 4-[[methyl-(6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C)c2nn3cc(-c4ccccc4)nc3s2)cc1
InChIInChI=1S/C20H18N4O2S/c1-23(12-14-8-10-16(11-9-14)18(25)26-2)20-22-24-13-17(21-19(24)27-20)15-6-4-3-5-7-15/h3-11,13H,12H2,1-2H3
InChIKeyVZRSSQLSKRKCOI-UHFFFAOYSA-N
XLogP3.88
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.46
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[methyl-(6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]methyl]benzoate with MolForge

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Related Compounds

methyl 4-[[methyl-[2-(6-phenylimidazo[2,1-b][1,3]thiazol-3-yl)acetyl]amino]methyl]benzoate
CID 25341521
N-[(2-methoxyphenyl)methyl]-N-methyl-6-pyridin-3-ylimidazo[2,1-b][1,3,4]thiadiazol-2-amine
CID 133462980
4-[[methyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]benzoic acid
CID 67146644
3-[[6-(4-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N,2-dimethylpropanamide
CID 133494111
N-[3-(dimethylamino)-2,2-dimethylpropyl]-4-(6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)benzamide
CID 171357815
methyl 4-[[(5-methyl-4-phenyl-1,3-thiazol-2-yl)-propylamino]methyl]benzoate
CID 67146155
N-(2-ethoxyethyl)-N-methyl-6-pyridin-3-ylimidazo[2,1-b][1,3,4]thiadiazol-2-amine
CID 133463120
N-(6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)benzamide
CID 2127052
N-methyl-6-pyridin-3-yl-N-(2-pyridin-2-ylethyl)imidazo[2,1-b][1,3,4]thiadiazol-2-amine
CID 133462711
methyl 2-[4-[[4-[[methyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]phenyl]methoxy]phenyl]acetate
CID 68883515
3-phenyl-N-(6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)propanamide
CID 4799639
4-(2-bromoimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-N,N-dimethylbenzamide
CID 131984766

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[methyl-(6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]methyl]benzoate?
The IUPAC name of methyl 4-[[methyl-(6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]methyl]benzoate (CID 47025653) is methyl 4-[[methyl-(6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[methyl-(6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[methyl-(6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]methyl]benzoate is COC(=O)c1ccc(CN(C)c2nn3cc(-c4ccccc4)nc3s2)cc1.
What is the InChIKey of methyl 4-[[methyl-(6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]methyl]benzoate?
The InChIKey is VZRSSQLSKRKCOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2S/c1-23(12-14-8-10-16(11-9-14)18(25)26-2)20-22-24-13-17(21-19(24)27-20)15-6-4-3-5-7-15/h3-11,13H,12H2,1-2H3.
What are the key properties of methyl 4-[[methyl-(6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]methyl]benzoate?
methyl 4-[[methyl-(6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]methyl]benzoate has a molecular weight of 378.46 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[methyl-(6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]methyl]benzoate is sourced from PubChem (CID 47025653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).