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

C17H19FN4O3S2 — CID 16832751

IUPAC2-(4-fluorophenyl)-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
SMILESO=C(CSc1nnc(NC(=O)Cc2ccc(F)cc2)s1)NCC1CCCO1
InChIInChI=1S/C17H19FN4O3S2/c18-12-5-3-11(4-6-12)8-14(23)20-16-21-22-17(27-16)26-10-15(24)19-9-13-2-1-7-25-13/h3-6,13H,1-2,7-10H2,(H,19,24)(H,20,21,23)
InChIKeyKDEJZMWOAATSEG-UHFFFAOYSA-N
MW410.50 g/mol
LogP2.25
Rot. Bonds8

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

2-(4-fluorophenyl)-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 16832751) has the molecular formula C17H19FN4O3S2 and a molecular weight of 410.50 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID16832751
Molecular FormulaC17H19FN4O3S2
Molecular Weight410.50 g/mol
Exact Mass410.09
IUPAC Name2-(4-fluorophenyl)-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
SMILESO=C(CSc1nnc(NC(=O)Cc2ccc(F)cc2)s1)NCC1CCCO1
InChIInChI=1S/C17H19FN4O3S2/c18-12-5-3-11(4-6-12)8-14(23)20-16-21-22-17(27-16)26-10-15(24)19-9-13-2-1-7-25-13/h3-6,13H,1-2,7-10H2,(H,19,24)(H,20,21,23)
InChIKeyKDEJZMWOAATSEG-UHFFFAOYSA-N
XLogP2.25
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 52.25
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-(4-fluorophenyl)-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of 2-(4-fluorophenyl)-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide (CID 16832751) is 2-(4-fluorophenyl)-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for 2-(4-fluorophenyl)-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for 2-(4-fluorophenyl)-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide is O=C(CSc1nnc(NC(=O)Cc2ccc(F)cc2)s1)NCC1CCCO1.
What is the InChIKey of 2-(4-fluorophenyl)-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is KDEJZMWOAATSEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN4O3S2/c18-12-5-3-11(4-6-12)8-14(23)20-16-21-22-17(27-16)26-10-15(24)19-9-13-2-1-7-25-13/h3-6,13H,1-2,7-10H2,(H,19,24)(H,20,21,23).
What are the key properties of 2-(4-fluorophenyl)-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide?
2-(4-fluorophenyl)-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 410.50 g/mol, XLogP of 2.25, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 16832751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).