2,6-difluoro-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide

C16H16F2N4O3S2 — CID 24892633

IUPAC2,6-difluoro-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(CSc1nnc(NC(=O)c2c(F)cccc2F)s1)NCC1CCCO1
InChIInChI=1S/C16H16F2N4O3S2/c17-10-4-1-5-11(18)13(10)14(24)20-15-21-22-16(27-15)26-8-12(23)19-7-9-3-2-6-25-9/h1,4-5,9H,2-3,6-8H2,(H,19,23)(H,20,21,24)
InChIKeyVRRNQSANVCSQPH-UHFFFAOYSA-N
MW414.46 g/mol
LogP2.46
Rot. Bonds7

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

2,6-difluoro-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 24892633) has the molecular formula C16H16F2N4O3S2 and a molecular weight of 414.46 g/mol. Its IUPAC name is 2,6-difluoro-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name2,6-difluoro-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID24892633
Molecular FormulaC16H16F2N4O3S2
Molecular Weight414.46 g/mol
Exact Mass414.06
IUPAC Name2,6-difluoro-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(CSc1nnc(NC(=O)c2c(F)cccc2F)s1)NCC1CCCO1
InChIInChI=1S/C16H16F2N4O3S2/c17-10-4-1-5-11(18)13(10)14(24)20-15-21-22-16(27-15)26-8-12(23)19-7-9-3-2-6-25-9/h1,4-5,9H,2-3,6-8H2,(H,19,23)(H,20,21,24)
InChIKeyVRRNQSANVCSQPH-UHFFFAOYSA-N
XLogP2.46
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 2,6-difluoro-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide (CID 24892633) is 2,6-difluoro-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 2,6-difluoro-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 2,6-difluoro-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide is O=C(CSc1nnc(NC(=O)c2c(F)cccc2F)s1)NCC1CCCO1.
What is the InChIKey of 2,6-difluoro-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is VRRNQSANVCSQPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2N4O3S2/c17-10-4-1-5-11(18)13(10)14(24)20-15-21-22-16(27-15)26-8-12(23)19-7-9-3-2-6-25-9/h1,4-5,9H,2-3,6-8H2,(H,19,23)(H,20,21,24).
What are the key properties of 2,6-difluoro-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
2,6-difluoro-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 414.46 g/mol, XLogP of 2.46, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 24892633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).