N-[5-[2-(4-fluorophenyl)-3-oxopiperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide

C14H14FN5O4S2 — CID 110428585

IUPACN-[5-[2-(4-fluorophenyl)-3-oxopiperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide
SMILESCC(=O)Nc1nnc(S(=O)(=O)N2CCNC(=O)C2c2ccc(F)cc2)s1
InChIInChI=1S/C14H14FN5O4S2/c1-8(21)17-13-18-19-14(25-13)26(23,24)20-7-6-16-12(22)11(20)9-2-4-10(15)5-3-9/h2-5,11H,6-7H2,1H3,(H,16,22)(H,17,18,21)
InChIKeyDGVHZHVHZZVGNE-UHFFFAOYSA-N
MW399.43 g/mol
LogP0.50
Rot. Bonds4

About N-[5-[2-(4-fluorophenyl)-3-oxopiperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide

N-[5-[2-(4-fluorophenyl)-3-oxopiperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 110428585) has the molecular formula C14H14FN5O4S2 and a molecular weight of 399.43 g/mol. Its IUPAC name is N-[5-[2-(4-fluorophenyl)-3-oxopiperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-[2-(4-fluorophenyl)-3-oxopiperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID110428585
Molecular FormulaC14H14FN5O4S2
Molecular Weight399.43 g/mol
Exact Mass399.05
IUPAC NameN-[5-[2-(4-fluorophenyl)-3-oxopiperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide
SMILESCC(=O)Nc1nnc(S(=O)(=O)N2CCNC(=O)C2c2ccc(F)cc2)s1
InChIInChI=1S/C14H14FN5O4S2/c1-8(21)17-13-18-19-14(25-13)26(23,24)20-7-6-16-12(22)11(20)9-2-4-10(15)5-3-9/h2-5,11H,6-7H2,1H3,(H,16,22)(H,17,18,21)
InChIKeyDGVHZHVHZZVGNE-UHFFFAOYSA-N
XLogP0.50
TPSA121.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 50.50
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 N-[5-[2-(4-fluorophenyl)-3-oxopiperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of N-[5-[2-(4-fluorophenyl)-3-oxopiperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide (CID 110428585) is N-[5-[2-(4-fluorophenyl)-3-oxopiperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for N-[5-[2-(4-fluorophenyl)-3-oxopiperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for N-[5-[2-(4-fluorophenyl)-3-oxopiperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide is CC(=O)Nc1nnc(S(=O)(=O)N2CCNC(=O)C2c2ccc(F)cc2)s1.
What is the InChIKey of N-[5-[2-(4-fluorophenyl)-3-oxopiperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is DGVHZHVHZZVGNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN5O4S2/c1-8(21)17-13-18-19-14(25-13)26(23,24)20-7-6-16-12(22)11(20)9-2-4-10(15)5-3-9/h2-5,11H,6-7H2,1H3,(H,16,22)(H,17,18,21).
What are the key properties of N-[5-[2-(4-fluorophenyl)-3-oxopiperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide?
N-[5-[2-(4-fluorophenyl)-3-oxopiperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 399.43 g/mol, XLogP of 0.50, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(4-fluorophenyl)-3-oxopiperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 110428585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).