2,6-difluoro-N-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide

C16H16F2N4O2S2 — CID 1470482

IUPAC2,6-difluoro-N-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(Nc1nnc(SCC(=O)N2CCCCC2)s1)c1c(F)cccc1F
InChIInChI=1S/C16H16F2N4O2S2/c17-10-5-4-6-11(18)13(10)14(24)19-15-20-21-16(26-15)25-9-12(23)22-7-2-1-3-8-22/h4-6H,1-3,7-9H2,(H,19,20,24)
InChIKeyGDEGCFDJRROKON-UHFFFAOYSA-N
MW398.46 g/mol
LogP3.17
Rot. Bonds5

About 2,6-difluoro-N-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide

2,6-difluoro-N-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 1470482) has the molecular formula C16H16F2N4O2S2 and a molecular weight of 398.46 g/mol. Its IUPAC name is 2,6-difluoro-N-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name2,6-difluoro-N-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID1470482
Molecular FormulaC16H16F2N4O2S2
Molecular Weight398.46 g/mol
Exact Mass398.07
IUPAC Name2,6-difluoro-N-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(Nc1nnc(SCC(=O)N2CCCCC2)s1)c1c(F)cccc1F
InChIInChI=1S/C16H16F2N4O2S2/c17-10-5-4-6-11(18)13(10)14(24)19-15-20-21-16(26-15)25-9-12(23)22-7-2-1-3-8-22/h4-6H,1-3,7-9H2,(H,19,20,24)
InChIKeyGDEGCFDJRROKON-UHFFFAOYSA-N
XLogP3.17
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 2,6-difluoro-N-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide (CID 1470482) is 2,6-difluoro-N-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 2,6-difluoro-N-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 2,6-difluoro-N-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide is O=C(Nc1nnc(SCC(=O)N2CCCCC2)s1)c1c(F)cccc1F.
What is the InChIKey of 2,6-difluoro-N-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is GDEGCFDJRROKON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2N4O2S2/c17-10-5-4-6-11(18)13(10)14(24)19-15-20-21-16(26-15)25-9-12(23)22-7-2-1-3-8-22/h4-6H,1-3,7-9H2,(H,19,20,24).
What are the key properties of 2,6-difluoro-N-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
2,6-difluoro-N-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 398.46 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 1470482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).