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

C16H17FN4O3S2 — CID 24892371

IUPAC2-fluoro-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(CSc1nnc(NC(=O)c2ccccc2F)s1)NCC1CCCO1
InChIInChI=1S/C16H17FN4O3S2/c17-12-6-2-1-5-11(12)14(23)19-15-20-21-16(26-15)25-9-13(22)18-8-10-4-3-7-24-10/h1-2,5-6,10H,3-4,7-9H2,(H,18,22)(H,19,20,23)
InChIKeyJXMPZNPFCBCSLN-UHFFFAOYSA-N
MW396.47 g/mol
LogP2.32
Rot. Bonds7

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

2-fluoro-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 24892371) has the molecular formula C16H17FN4O3S2 and a molecular weight of 396.47 g/mol. Its IUPAC name is 2-fluoro-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID24892371
Molecular FormulaC16H17FN4O3S2
Molecular Weight396.47 g/mol
Exact Mass396.07
IUPAC Name2-fluoro-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(CSc1nnc(NC(=O)c2ccccc2F)s1)NCC1CCCO1
InChIInChI=1S/C16H17FN4O3S2/c17-12-6-2-1-5-11(12)14(23)19-15-20-21-16(26-15)25-9-13(22)18-8-10-4-3-7-24-10/h1-2,5-6,10H,3-4,7-9H2,(H,18,22)(H,19,20,23)
InChIKeyJXMPZNPFCBCSLN-UHFFFAOYSA-N
XLogP2.32
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 52.32
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-fluoro-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 2-fluoro-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide (CID 24892371) is 2-fluoro-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 2-fluoro-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 2-fluoro-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide is O=C(CSc1nnc(NC(=O)c2ccccc2F)s1)NCC1CCCO1.
What is the InChIKey of 2-fluoro-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is JXMPZNPFCBCSLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN4O3S2/c17-12-6-2-1-5-11(12)14(23)19-15-20-21-16(26-15)25-9-13(22)18-8-10-4-3-7-24-10/h1-2,5-6,10H,3-4,7-9H2,(H,18,22)(H,19,20,23).
What are the key properties of 2-fluoro-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
2-fluoro-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 396.47 g/mol, XLogP of 2.32, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 24892371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).