2-bromo-N-[[4-ethyl-5-[2-oxo-2-(1,3,4-thiadiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide

C16H16BrN7O2S2 — CID 6497674

IUPAC2-bromo-N-[[4-ethyl-5-[2-oxo-2-(1,3,4-thiadiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCCn1c(CNC(=O)c2ccccc2Br)nnc1SCC(=O)Nc1nncs1
InChIInChI=1S/C16H16BrN7O2S2/c1-2-24-12(7-18-14(26)10-5-3-4-6-11(10)17)21-23-16(24)27-8-13(25)20-15-22-19-9-28-15/h3-6,9H,2,7-8H2,1H3,(H,18,26)(H,20,22,25)
InChIKeySVSJQKLFZQINSU-UHFFFAOYSA-N
MW482.39 g/mol
LogP2.57
Rot. Bonds8

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

2-bromo-N-[[4-ethyl-5-[2-oxo-2-(1,3,4-thiadiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide (PubChem CID 6497674) has the molecular formula C16H16BrN7O2S2 and a molecular weight of 482.39 g/mol. Its IUPAC name is 2-bromo-N-[[4-ethyl-5-[2-oxo-2-(1,3,4-thiadiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[[4-ethyl-5-[2-oxo-2-(1,3,4-thiadiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
PubChem CID6497674
Molecular FormulaC16H16BrN7O2S2
Molecular Weight482.39 g/mol
Exact Mass481.00
IUPAC Name2-bromo-N-[[4-ethyl-5-[2-oxo-2-(1,3,4-thiadiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCCn1c(CNC(=O)c2ccccc2Br)nnc1SCC(=O)Nc1nncs1
InChIInChI=1S/C16H16BrN7O2S2/c1-2-24-12(7-18-14(26)10-5-3-4-6-11(10)17)21-23-16(24)27-8-13(25)20-15-22-19-9-28-15/h3-6,9H,2,7-8H2,1H3,(H,18,26)(H,20,22,25)
InChIKeySVSJQKLFZQINSU-UHFFFAOYSA-N
XLogP2.57
TPSA114.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.39
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[[4-ethyl-5-[2-oxo-2-(1,3,4-thiadiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide?
The IUPAC name of 2-bromo-N-[[4-ethyl-5-[2-oxo-2-(1,3,4-thiadiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide (CID 6497674) is 2-bromo-N-[[4-ethyl-5-[2-oxo-2-(1,3,4-thiadiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide.
What is the SMILES notation for 2-bromo-N-[[4-ethyl-5-[2-oxo-2-(1,3,4-thiadiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide?
The canonical SMILES for 2-bromo-N-[[4-ethyl-5-[2-oxo-2-(1,3,4-thiadiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide is CCn1c(CNC(=O)c2ccccc2Br)nnc1SCC(=O)Nc1nncs1.
What is the InChIKey of 2-bromo-N-[[4-ethyl-5-[2-oxo-2-(1,3,4-thiadiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide?
The InChIKey is SVSJQKLFZQINSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN7O2S2/c1-2-24-12(7-18-14(26)10-5-3-4-6-11(10)17)21-23-16(24)27-8-13(25)20-15-22-19-9-28-15/h3-6,9H,2,7-8H2,1H3,(H,18,26)(H,20,22,25).
What are the key properties of 2-bromo-N-[[4-ethyl-5-[2-oxo-2-(1,3,4-thiadiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide?
2-bromo-N-[[4-ethyl-5-[2-oxo-2-(1,3,4-thiadiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide has a molecular weight of 482.39 g/mol, XLogP of 2.57, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[[4-ethyl-5-[2-oxo-2-(1,3,4-thiadiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide is sourced from PubChem (CID 6497674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).