2-[4-ethyl-5-[2-oxo-2-(1,3,4-thiadiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide

C16H16FN7O2S2 — CID 6497764

IUPAC2-[4-ethyl-5-[2-oxo-2-(1,3,4-thiadiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide
SMILESCCn1c(CC(=O)Nc2ccccc2F)nnc1SCC(=O)Nc1nncs1
InChIInChI=1S/C16H16FN7O2S2/c1-2-24-12(7-13(25)19-11-6-4-3-5-10(11)17)21-23-16(24)27-8-14(26)20-15-22-18-9-28-15/h3-6,9H,2,7-8H2,1H3,(H,19,25)(H,20,22,26)
InChIKeyMXWNNPLJCNSDGA-UHFFFAOYSA-N
MW421.48 g/mol
LogP2.20
Rot. Bonds8

About 2-[4-ethyl-5-[2-oxo-2-(1,3,4-thiadiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide

2-[4-ethyl-5-[2-oxo-2-(1,3,4-thiadiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide (PubChem CID 6497764) has the molecular formula C16H16FN7O2S2 and a molecular weight of 421.48 g/mol. Its IUPAC name is 2-[4-ethyl-5-[2-oxo-2-(1,3,4-thiadiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[4-ethyl-5-[2-oxo-2-(1,3,4-thiadiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide
PubChem CID6497764
Molecular FormulaC16H16FN7O2S2
Molecular Weight421.48 g/mol
Exact Mass421.08
IUPAC Name2-[4-ethyl-5-[2-oxo-2-(1,3,4-thiadiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide
SMILESCCn1c(CC(=O)Nc2ccccc2F)nnc1SCC(=O)Nc1nncs1
InChIInChI=1S/C16H16FN7O2S2/c1-2-24-12(7-13(25)19-11-6-4-3-5-10(11)17)21-23-16(24)27-8-14(26)20-15-22-18-9-28-15/h3-6,9H,2,7-8H2,1H3,(H,19,25)(H,20,22,26)
InChIKeyMXWNNPLJCNSDGA-UHFFFAOYSA-N
XLogP2.20
TPSA114.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[4-ethyl-5-[2-oxo-2-(1,3,4-thiadiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide?
The IUPAC name of 2-[4-ethyl-5-[2-oxo-2-(1,3,4-thiadiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide (CID 6497764) is 2-[4-ethyl-5-[2-oxo-2-(1,3,4-thiadiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide.
What is the SMILES notation for 2-[4-ethyl-5-[2-oxo-2-(1,3,4-thiadiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide?
The canonical SMILES for 2-[4-ethyl-5-[2-oxo-2-(1,3,4-thiadiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide is CCn1c(CC(=O)Nc2ccccc2F)nnc1SCC(=O)Nc1nncs1.
What is the InChIKey of 2-[4-ethyl-5-[2-oxo-2-(1,3,4-thiadiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide?
The InChIKey is MXWNNPLJCNSDGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN7O2S2/c1-2-24-12(7-13(25)19-11-6-4-3-5-10(11)17)21-23-16(24)27-8-14(26)20-15-22-18-9-28-15/h3-6,9H,2,7-8H2,1H3,(H,19,25)(H,20,22,26).
What are the key properties of 2-[4-ethyl-5-[2-oxo-2-(1,3,4-thiadiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide?
2-[4-ethyl-5-[2-oxo-2-(1,3,4-thiadiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide has a molecular weight of 421.48 g/mol, XLogP of 2.20, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-ethyl-5-[2-oxo-2-(1,3,4-thiadiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 6497764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).