methyl 3-[[(5-tert-butyl-1,3,4-thiadiazol-2-yl)amino]methyl]-4-fluorobenzoate

C15H18FN3O2S — CID 133449738

IUPACmethyl 3-[[(5-tert-butyl-1,3,4-thiadiazol-2-yl)amino]methyl]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)c(CNc2nnc(C(C)(C)C)s2)c1
InChIInChI=1S/C15H18FN3O2S/c1-15(2,3)13-18-19-14(22-13)17-8-10-7-9(12(20)21-4)5-6-11(10)16/h5-7H,8H2,1-4H3,(H,17,19)
InChIKeyNRZOLYXTXOLLIX-UHFFFAOYSA-N
MW323.39 g/mol
LogP3.37
Rot. Bonds4

About methyl 3-[[(5-tert-butyl-1,3,4-thiadiazol-2-yl)amino]methyl]-4-fluorobenzoate

methyl 3-[[(5-tert-butyl-1,3,4-thiadiazol-2-yl)amino]methyl]-4-fluorobenzoate (PubChem CID 133449738) has the molecular formula C15H18FN3O2S and a molecular weight of 323.39 g/mol. Its IUPAC name is methyl 3-[[(5-tert-butyl-1,3,4-thiadiazol-2-yl)amino]methyl]-4-fluorobenzoate.

Molecular Properties

Compound Namemethyl 3-[[(5-tert-butyl-1,3,4-thiadiazol-2-yl)amino]methyl]-4-fluorobenzoate
PubChem CID133449738
Molecular FormulaC15H18FN3O2S
Molecular Weight323.39 g/mol
Exact Mass323.11
IUPAC Namemethyl 3-[[(5-tert-butyl-1,3,4-thiadiazol-2-yl)amino]methyl]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)c(CNc2nnc(C(C)(C)C)s2)c1
InChIInChI=1S/C15H18FN3O2S/c1-15(2,3)13-18-19-14(22-13)17-8-10-7-9(12(20)21-4)5-6-11(10)16/h5-7H,8H2,1-4H3,(H,17,19)
InChIKeyNRZOLYXTXOLLIX-UHFFFAOYSA-N
XLogP3.37
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(5-tert-butyl-1,3,4-thiadiazol-2-yl)amino]methyl]-4-fluorobenzoate?
The IUPAC name of methyl 3-[[(5-tert-butyl-1,3,4-thiadiazol-2-yl)amino]methyl]-4-fluorobenzoate (CID 133449738) is methyl 3-[[(5-tert-butyl-1,3,4-thiadiazol-2-yl)amino]methyl]-4-fluorobenzoate.
What is the SMILES notation for methyl 3-[[(5-tert-butyl-1,3,4-thiadiazol-2-yl)amino]methyl]-4-fluorobenzoate?
The canonical SMILES for methyl 3-[[(5-tert-butyl-1,3,4-thiadiazol-2-yl)amino]methyl]-4-fluorobenzoate is COC(=O)c1ccc(F)c(CNc2nnc(C(C)(C)C)s2)c1.
What is the InChIKey of methyl 3-[[(5-tert-butyl-1,3,4-thiadiazol-2-yl)amino]methyl]-4-fluorobenzoate?
The InChIKey is NRZOLYXTXOLLIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3O2S/c1-15(2,3)13-18-19-14(22-13)17-8-10-7-9(12(20)21-4)5-6-11(10)16/h5-7H,8H2,1-4H3,(H,17,19).
What are the key properties of methyl 3-[[(5-tert-butyl-1,3,4-thiadiazol-2-yl)amino]methyl]-4-fluorobenzoate?
methyl 3-[[(5-tert-butyl-1,3,4-thiadiazol-2-yl)amino]methyl]-4-fluorobenzoate has a molecular weight of 323.39 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(5-tert-butyl-1,3,4-thiadiazol-2-yl)amino]methyl]-4-fluorobenzoate is sourced from PubChem (CID 133449738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).