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

C17H16N4O2S2 — CID 31536327

IUPACethyl 6-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(Sc2nnc(NCc3ccccc3)s2)nc1
InChIInChI=1S/C17H16N4O2S2/c1-2-23-15(22)13-8-9-14(18-11-13)24-17-21-20-16(25-17)19-10-12-6-4-3-5-7-12/h3-9,11H,2,10H2,1H3,(H,19,20)
InChIKeyGEKVZLMTTLZUNW-UHFFFAOYSA-N
MW372.48 g/mol
LogP3.87
Rot. Bonds7

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

ethyl 6-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]pyridine-3-carboxylate (PubChem CID 31536327) has the molecular formula C17H16N4O2S2 and a molecular weight of 372.48 g/mol. Its IUPAC name is ethyl 6-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]pyridine-3-carboxylate
PubChem CID31536327
Molecular FormulaC17H16N4O2S2
Molecular Weight372.48 g/mol
Exact Mass372.07
IUPAC Nameethyl 6-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(Sc2nnc(NCc3ccccc3)s2)nc1
InChIInChI=1S/C17H16N4O2S2/c1-2-23-15(22)13-8-9-14(18-11-13)24-17-21-20-16(25-17)19-10-12-6-4-3-5-7-12/h3-9,11H,2,10H2,1H3,(H,19,20)
InChIKeyGEKVZLMTTLZUNW-UHFFFAOYSA-N
XLogP3.87
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.48
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

ethyl 6-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]pyridine-3-carboxylate
CID 31536868
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 6-(2-hydroxyphenyl)sulfanylpyridine-3-carboxylate
CID 62028773
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 39414090
ethyl 6-(1-benzylimidazol-2-yl)sulfanylpyridine-3-carboxylate
CID 31536166
ethyl 6-(2-fluorophenyl)sulfanylpyridine-3-carboxylate
CID 103613543
ethyl 4-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 24508275
ethyl 4-[[6-(benzylamino)pyridine-3-carbonyl]amino]benzoate
CID 109155551
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(2S)-butan-2-yl]acetamide
CID 2696164
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(1R)-1-(4-ethylphenyl)ethyl]acetamide
CID 9327039
ethyl 6-pyrazin-2-ylsulfanylpyridine-3-carboxylate
CID 114075140

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]pyridine-3-carboxylate (CID 31536327) is ethyl 6-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]pyridine-3-carboxylate is CCOC(=O)c1ccc(Sc2nnc(NCc3ccccc3)s2)nc1.
What is the InChIKey of ethyl 6-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]pyridine-3-carboxylate?
The InChIKey is GEKVZLMTTLZUNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2S2/c1-2-23-15(22)13-8-9-14(18-11-13)24-17-21-20-16(25-17)19-10-12-6-4-3-5-7-12/h3-9,11H,2,10H2,1H3,(H,19,20).
What are the key properties of ethyl 6-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]pyridine-3-carboxylate?
ethyl 6-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]pyridine-3-carboxylate has a molecular weight of 372.48 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]pyridine-3-carboxylate is sourced from PubChem (CID 31536327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).