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

C19H23N5O2S — CID 133460100

IUPACmethyl 6-[[(6-tert-butylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]methyl]-2-cyclopropylpyridine-3-carboxylate
SMILESCOC(=O)c1ccc(CNc2nn3cc(C(C)(C)C)nc3s2)nc1C1CC1
InChIInChI=1S/C19H23N5O2S/c1-19(2,3)14-10-24-18(22-14)27-17(23-24)20-9-12-7-8-13(16(25)26-4)15(21-12)11-5-6-11/h7-8,10-11H,5-6,9H2,1-4H3,(H,20,23)
InChIKeyFMTQIVSLAFUVJE-UHFFFAOYSA-N
MW385.49 g/mol
LogP3.76
Rot. Bonds5

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

methyl 6-[[(6-tert-butylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]methyl]-2-cyclopropylpyridine-3-carboxylate (PubChem CID 133460100) has the molecular formula C19H23N5O2S and a molecular weight of 385.49 g/mol. Its IUPAC name is methyl 6-[[(6-tert-butylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]methyl]-2-cyclopropylpyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[(6-tert-butylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]methyl]-2-cyclopropylpyridine-3-carboxylate
PubChem CID133460100
Molecular FormulaC19H23N5O2S
Molecular Weight385.49 g/mol
Exact Mass385.16
IUPAC Namemethyl 6-[[(6-tert-butylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]methyl]-2-cyclopropylpyridine-3-carboxylate
SMILESCOC(=O)c1ccc(CNc2nn3cc(C(C)(C)C)nc3s2)nc1C1CC1
InChIInChI=1S/C19H23N5O2S/c1-19(2,3)14-10-24-18(22-14)27-17(23-24)20-9-12-7-8-13(16(25)26-4)15(21-12)11-5-6-11/h7-8,10-11H,5-6,9H2,1-4H3,(H,20,23)
InChIKeyFMTQIVSLAFUVJE-UHFFFAOYSA-N
XLogP3.76
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[[(6-tert-butylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]methyl]-2-cyclopropylpyridine-3-carboxylate?
The IUPAC name of methyl 6-[[(6-tert-butylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]methyl]-2-cyclopropylpyridine-3-carboxylate (CID 133460100) is methyl 6-[[(6-tert-butylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]methyl]-2-cyclopropylpyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[[(6-tert-butylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]methyl]-2-cyclopropylpyridine-3-carboxylate?
The canonical SMILES for methyl 6-[[(6-tert-butylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]methyl]-2-cyclopropylpyridine-3-carboxylate is COC(=O)c1ccc(CNc2nn3cc(C(C)(C)C)nc3s2)nc1C1CC1.
What is the InChIKey of methyl 6-[[(6-tert-butylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]methyl]-2-cyclopropylpyridine-3-carboxylate?
The InChIKey is FMTQIVSLAFUVJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O2S/c1-19(2,3)14-10-24-18(22-14)27-17(23-24)20-9-12-7-8-13(16(25)26-4)15(21-12)11-5-6-11/h7-8,10-11H,5-6,9H2,1-4H3,(H,20,23).
What are the key properties of methyl 6-[[(6-tert-butylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]methyl]-2-cyclopropylpyridine-3-carboxylate?
methyl 6-[[(6-tert-butylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]methyl]-2-cyclopropylpyridine-3-carboxylate has a molecular weight of 385.49 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[(6-tert-butylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]methyl]-2-cyclopropylpyridine-3-carboxylate is sourced from PubChem (CID 133460100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).