methyl 3-[[(6-tert-butylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]methyl]-4-fluorobenzoate

C17H19FN4O2S — CID 133449560

IUPACmethyl 3-[[(6-tert-butylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]methyl]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)c(CNc2nn3cc(C(C)(C)C)nc3s2)c1
InChIInChI=1S/C17H19FN4O2S/c1-17(2,3)13-9-22-16(20-13)25-15(21-22)19-8-11-7-10(14(23)24-4)5-6-12(11)18/h5-7,9H,8H2,1-4H3,(H,19,21)
InChIKeyWOXZGNHCUZDYPS-UHFFFAOYSA-N
MW362.43 g/mol
LogP3.63
Rot. Bonds4

About methyl 3-[[(6-tert-butylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]methyl]-4-fluorobenzoate

methyl 3-[[(6-tert-butylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]methyl]-4-fluorobenzoate (PubChem CID 133449560) has the molecular formula C17H19FN4O2S and a molecular weight of 362.43 g/mol. Its IUPAC name is methyl 3-[[(6-tert-butylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]methyl]-4-fluorobenzoate.

Molecular Properties

Compound Namemethyl 3-[[(6-tert-butylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]methyl]-4-fluorobenzoate
PubChem CID133449560
Molecular FormulaC17H19FN4O2S
Molecular Weight362.43 g/mol
Exact Mass362.12
IUPAC Namemethyl 3-[[(6-tert-butylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]methyl]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)c(CNc2nn3cc(C(C)(C)C)nc3s2)c1
InChIInChI=1S/C17H19FN4O2S/c1-17(2,3)13-9-22-16(20-13)25-15(21-22)19-8-11-7-10(14(23)24-4)5-6-12(11)18/h5-7,9H,8H2,1-4H3,(H,19,21)
InChIKeyWOXZGNHCUZDYPS-UHFFFAOYSA-N
XLogP3.63
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-[[(6-tert-butylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]methyl]-4-fluorobenzoate with MolForge

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Related Compounds

methyl 6-[[(6-tert-butylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]methyl]-2-cyclopropylpyridine-3-carboxylate
CID 133460100
6-tert-butyl-N-(2-ethoxyethyl)imidazo[2,1-b][1,3,4]thiadiazol-2-amine
CID 47054436
methyl 4-[(2,5-difluorophenyl)methylamino]benzoate
CID 43312807
N'-tert-butyl-N-(6-tert-butylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)ethane-1,2-diamine
CID 133287378
6-tert-butyl-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine
CID 133271850
6-tert-butyl-N-(3-fluoro-5-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-amine
CID 133362661
6-tert-butyl-N-[2-(2-methylprop-2-enoxy)ethyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine
CID 133366326
methyl 3-[[(2-chloro-2,2-difluoroacetyl)amino]methyl]-4-fluorobenzoate
CID 91649732
methyl 4-chloro-3-[(2,5-difluorophenyl)methylamino]benzoate
CID 43714708
methyl 3-[[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]methyl]-4-fluorobenzoate
CID 133449619
(1S)-N'-(6-tert-butylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)-1-(2-methoxyphenyl)-N,N-dimethylethane-1,2-diamine
CID 51932499
methyl 4-fluoro-3-[[(3-nitroimidazo[1,2-b]pyridazin-6-yl)amino]methyl]benzoate
CID 133449690

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(6-tert-butylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]methyl]-4-fluorobenzoate?
The IUPAC name of methyl 3-[[(6-tert-butylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]methyl]-4-fluorobenzoate (CID 133449560) is methyl 3-[[(6-tert-butylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]methyl]-4-fluorobenzoate.
What is the SMILES notation for methyl 3-[[(6-tert-butylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]methyl]-4-fluorobenzoate?
The canonical SMILES for methyl 3-[[(6-tert-butylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]methyl]-4-fluorobenzoate is COC(=O)c1ccc(F)c(CNc2nn3cc(C(C)(C)C)nc3s2)c1.
What is the InChIKey of methyl 3-[[(6-tert-butylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]methyl]-4-fluorobenzoate?
The InChIKey is WOXZGNHCUZDYPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN4O2S/c1-17(2,3)13-9-22-16(20-13)25-15(21-22)19-8-11-7-10(14(23)24-4)5-6-12(11)18/h5-7,9H,8H2,1-4H3,(H,19,21).
What are the key properties of methyl 3-[[(6-tert-butylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]methyl]-4-fluorobenzoate?
methyl 3-[[(6-tert-butylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]methyl]-4-fluorobenzoate has a molecular weight of 362.43 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(6-tert-butylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]methyl]-4-fluorobenzoate is sourced from PubChem (CID 133449560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).