methyl 4-fluoro-3-[[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]methyl]benzoate

C14H16FN3O2S — CID 133449687

IUPACmethyl 4-fluoro-3-[[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(F)c(CNc2nnc(C(C)C)s2)c1
InChIInChI=1S/C14H16FN3O2S/c1-8(2)12-17-18-14(21-12)16-7-10-6-9(13(19)20-3)4-5-11(10)15/h4-6,8H,7H2,1-3H3,(H,16,18)
InChIKeyGSAGVJOEVOXNSX-UHFFFAOYSA-N
MW309.37 g/mol
LogP3.20
Rot. Bonds5

About methyl 4-fluoro-3-[[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]methyl]benzoate

methyl 4-fluoro-3-[[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]methyl]benzoate (PubChem CID 133449687) has the molecular formula C14H16FN3O2S and a molecular weight of 309.37 g/mol. Its IUPAC name is methyl 4-fluoro-3-[[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-fluoro-3-[[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]methyl]benzoate
PubChem CID133449687
Molecular FormulaC14H16FN3O2S
Molecular Weight309.37 g/mol
Exact Mass309.09
IUPAC Namemethyl 4-fluoro-3-[[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(F)c(CNc2nnc(C(C)C)s2)c1
InChIInChI=1S/C14H16FN3O2S/c1-8(2)12-17-18-14(21-12)16-7-10-6-9(13(19)20-3)4-5-11(10)15/h4-6,8H,7H2,1-3H3,(H,16,18)
InChIKeyGSAGVJOEVOXNSX-UHFFFAOYSA-N
XLogP3.20
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-3-[[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]methyl]benzoate?
The IUPAC name of methyl 4-fluoro-3-[[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]methyl]benzoate (CID 133449687) is methyl 4-fluoro-3-[[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]methyl]benzoate.
What is the SMILES notation for methyl 4-fluoro-3-[[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]methyl]benzoate?
The canonical SMILES for methyl 4-fluoro-3-[[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]methyl]benzoate is COC(=O)c1ccc(F)c(CNc2nnc(C(C)C)s2)c1.
What is the InChIKey of methyl 4-fluoro-3-[[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]methyl]benzoate?
The InChIKey is GSAGVJOEVOXNSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O2S/c1-8(2)12-17-18-14(21-12)16-7-10-6-9(13(19)20-3)4-5-11(10)15/h4-6,8H,7H2,1-3H3,(H,16,18).
What are the key properties of methyl 4-fluoro-3-[[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]methyl]benzoate?
methyl 4-fluoro-3-[[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]methyl]benzoate has a molecular weight of 309.37 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-3-[[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]methyl]benzoate is sourced from PubChem (CID 133449687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).