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

C16H17N7O2S2 — CID 6497776

IUPAC2-[4-ethyl-5-[2-oxo-2-(1,3,4-thiadiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-N-phenylacetamide
SMILESCCn1c(CC(=O)Nc2ccccc2)nnc1SCC(=O)Nc1nncs1
InChIInChI=1S/C16H17N7O2S2/c1-2-23-12(8-13(24)18-11-6-4-3-5-7-11)20-22-16(23)26-9-14(25)19-15-21-17-10-27-15/h3-7,10H,2,8-9H2,1H3,(H,18,24)(H,19,21,25)
InChIKeyVCYURZOZHLRZIU-UHFFFAOYSA-N
MW403.49 g/mol
LogP2.06
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-phenylacetamide

2-[4-ethyl-5-[2-oxo-2-(1,3,4-thiadiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-N-phenylacetamide (PubChem CID 6497776) has the molecular formula C16H17N7O2S2 and a molecular weight of 403.49 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-phenylacetamide.

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-phenylacetamide
PubChem CID6497776
Molecular FormulaC16H17N7O2S2
Molecular Weight403.49 g/mol
Exact Mass403.09
IUPAC Name2-[4-ethyl-5-[2-oxo-2-(1,3,4-thiadiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-N-phenylacetamide
SMILESCCn1c(CC(=O)Nc2ccccc2)nnc1SCC(=O)Nc1nncs1
InChIInChI=1S/C16H17N7O2S2/c1-2-23-12(8-13(24)18-11-6-4-3-5-7-11)20-22-16(23)26-9-14(25)19-15-21-17-10-27-15/h3-7,10H,2,8-9H2,1H3,(H,18,24)(H,19,21,25)
InChIKeyVCYURZOZHLRZIU-UHFFFAOYSA-N
XLogP2.06
TPSA114.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 52.06
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-phenylacetamide?
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-phenylacetamide (CID 6497776) is 2-[4-ethyl-5-[2-oxo-2-(1,3,4-thiadiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-N-phenylacetamide.
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-phenylacetamide?
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-phenylacetamide is CCn1c(CC(=O)Nc2ccccc2)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-phenylacetamide?
The InChIKey is VCYURZOZHLRZIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N7O2S2/c1-2-23-12(8-13(24)18-11-6-4-3-5-7-11)20-22-16(23)26-9-14(25)19-15-21-17-10-27-15/h3-7,10H,2,8-9H2,1H3,(H,18,24)(H,19,21,25).
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-phenylacetamide?
2-[4-ethyl-5-[2-oxo-2-(1,3,4-thiadiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-N-phenylacetamide has a molecular weight of 403.49 g/mol, XLogP of 2.06, 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-phenylacetamide is sourced from PubChem (CID 6497776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).