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

C14H14FN3O2S — CID 133449632

IUPACmethyl 3-[[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]methyl]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)c(CNc2nnc(C3CC3)s2)c1
InChIInChI=1S/C14H14FN3O2S/c1-20-13(19)9-4-5-11(15)10(6-9)7-16-14-18-17-12(21-14)8-2-3-8/h4-6,8H,2-3,7H2,1H3,(H,16,18)
InChIKeyOJMGBGOMVFVLEO-UHFFFAOYSA-N
MW307.35 g/mol
LogP2.95
Rot. Bonds5

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

methyl 3-[[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]methyl]-4-fluorobenzoate (PubChem CID 133449632) has the molecular formula C14H14FN3O2S and a molecular weight of 307.35 g/mol. Its IUPAC name is methyl 3-[[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]methyl]-4-fluorobenzoate.

Molecular Properties

Compound Namemethyl 3-[[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]methyl]-4-fluorobenzoate
PubChem CID133449632
Molecular FormulaC14H14FN3O2S
Molecular Weight307.35 g/mol
Exact Mass307.08
IUPAC Namemethyl 3-[[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]methyl]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)c(CNc2nnc(C3CC3)s2)c1
InChIInChI=1S/C14H14FN3O2S/c1-20-13(19)9-4-5-11(15)10(6-9)7-16-14-18-17-12(21-14)8-2-3-8/h4-6,8H,2-3,7H2,1H3,(H,16,18)
InChIKeyOJMGBGOMVFVLEO-UHFFFAOYSA-N
XLogP2.95
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]methyl]-4-fluorobenzoate?
The IUPAC name of methyl 3-[[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]methyl]-4-fluorobenzoate (CID 133449632) is methyl 3-[[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]methyl]-4-fluorobenzoate.
What is the SMILES notation for methyl 3-[[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]methyl]-4-fluorobenzoate?
The canonical SMILES for methyl 3-[[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]methyl]-4-fluorobenzoate is COC(=O)c1ccc(F)c(CNc2nnc(C3CC3)s2)c1.
What is the InChIKey of methyl 3-[[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]methyl]-4-fluorobenzoate?
The InChIKey is OJMGBGOMVFVLEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3O2S/c1-20-13(19)9-4-5-11(15)10(6-9)7-16-14-18-17-12(21-14)8-2-3-8/h4-6,8H,2-3,7H2,1H3,(H,16,18).
What are the key properties of methyl 3-[[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]methyl]-4-fluorobenzoate?
methyl 3-[[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]methyl]-4-fluorobenzoate has a molecular weight of 307.35 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]methyl]-4-fluorobenzoate is sourced from PubChem (CID 133449632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).