ethyl 6-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]pyridine-3-carboxylate

C17H15FN4O2S2 — CID 31536868

IUPACethyl 6-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(Sc2nnc(NCc3ccc(F)cc3)s2)nc1
InChIInChI=1S/C17H15FN4O2S2/c1-2-24-15(23)12-5-8-14(19-10-12)25-17-22-21-16(26-17)20-9-11-3-6-13(18)7-4-11/h3-8,10H,2,9H2,1H3,(H,20,21)
InChIKeyXKHICRRFLOSNIR-UHFFFAOYSA-N
MW390.47 g/mol
LogP4.01
Rot. Bonds7

About ethyl 6-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]pyridine-3-carboxylate

ethyl 6-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]pyridine-3-carboxylate (PubChem CID 31536868) has the molecular formula C17H15FN4O2S2 and a molecular weight of 390.47 g/mol. Its IUPAC name is ethyl 6-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]pyridine-3-carboxylate
PubChem CID31536868
Molecular FormulaC17H15FN4O2S2
Molecular Weight390.47 g/mol
Exact Mass390.06
IUPAC Nameethyl 6-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(Sc2nnc(NCc3ccc(F)cc3)s2)nc1
InChIInChI=1S/C17H15FN4O2S2/c1-2-24-15(23)12-5-8-14(19-10-12)25-17-22-21-16(26-17)20-9-11-3-6-13(18)7-4-11/h3-8,10H,2,9H2,1H3,(H,20,21)
InChIKeyXKHICRRFLOSNIR-UHFFFAOYSA-N
XLogP4.01
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 6-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]pyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 6-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]pyridine-3-carboxylate
CID 31536327
ethyl 6-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]pyridine-3-carboxylate
CID 31536903
ethyl 6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyridine-3-carboxylate
CID 103613540
ethyl 4-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 24508275
N-ethyl-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 42045358
N-[(4-fluorophenyl)methyl]-5-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]-1,3,4-thiadiazol-2-amine
CID 133426572
ethyl 6-[2-(4-fluorophenyl)ethylamino]pyridine-3-carboxylate
CID 30059064
ethyl 4-[[6-[(4-fluorophenyl)methylamino]pyridine-3-carbonyl]amino]benzoate
CID 109156667
ethyl 6-(2-fluorophenyl)sulfanylpyridine-3-carboxylate
CID 103613543
methyl 3-[[2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-4-methylbenzoate
CID 27068035
ethyl 6-pyrazin-2-ylsulfanylpyridine-3-carboxylate
CID 114075140
1-[4-[3-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-2-hydroxypropoxy]phenyl]ethanone
CID 46634236

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]pyridine-3-carboxylate (CID 31536868) is ethyl 6-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]pyridine-3-carboxylate is CCOC(=O)c1ccc(Sc2nnc(NCc3ccc(F)cc3)s2)nc1.
What is the InChIKey of ethyl 6-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]pyridine-3-carboxylate?
The InChIKey is XKHICRRFLOSNIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN4O2S2/c1-2-24-15(23)12-5-8-14(19-10-12)25-17-22-21-16(26-17)20-9-11-3-6-13(18)7-4-11/h3-8,10H,2,9H2,1H3,(H,20,21).
What are the key properties of ethyl 6-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]pyridine-3-carboxylate?
ethyl 6-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]pyridine-3-carboxylate has a molecular weight of 390.47 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]pyridine-3-carboxylate is sourced from PubChem (CID 31536868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).