N-[[4-[3-fluoro-4-[4-[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]piperazin-1-yl]phenyl]-5-oxo-1,2-oxazol-2-yl]methyl]acetamide

C20H21FN6O4S2 — CID 10228332

IUPACN-[[4-[3-fluoro-4-[4-[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]piperazin-1-yl]phenyl]-5-oxo-1,2-oxazol-2-yl]methyl]acetamide
SMILESCC(=O)NCn1cc(-c2ccc(N3CCN(C(=O)CSc4nncs4)CC3)c(F)c2)c(=O)o1
InChIInChI=1S/C20H21FN6O4S2/c1-13(28)22-11-27-9-15(19(30)31-27)14-2-3-17(16(21)8-14)25-4-6-26(7-5-25)18(29)10-32-20-24-23-12-33-20/h2-3,8-9,12H,4-7,10-11H2,1H3,(H,22,28)
InChIKeyNOECMOXZZIITFF-UHFFFAOYSA-N
MW492.56 g/mol
LogP1.63
Rot. Bonds7

About N-[[4-[3-fluoro-4-[4-[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]piperazin-1-yl]phenyl]-5-oxo-1,2-oxazol-2-yl]methyl]acetamide

N-[[4-[3-fluoro-4-[4-[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]piperazin-1-yl]phenyl]-5-oxo-1,2-oxazol-2-yl]methyl]acetamide (PubChem CID 10228332) has the molecular formula C20H21FN6O4S2 and a molecular weight of 492.56 g/mol. Its IUPAC name is N-[[4-[3-fluoro-4-[4-[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]piperazin-1-yl]phenyl]-5-oxo-1,2-oxazol-2-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[4-[3-fluoro-4-[4-[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]piperazin-1-yl]phenyl]-5-oxo-1,2-oxazol-2-yl]methyl]acetamide
PubChem CID10228332
Molecular FormulaC20H21FN6O4S2
Molecular Weight492.56 g/mol
Exact Mass492.10
IUPAC NameN-[[4-[3-fluoro-4-[4-[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]piperazin-1-yl]phenyl]-5-oxo-1,2-oxazol-2-yl]methyl]acetamide
SMILESCC(=O)NCn1cc(-c2ccc(N3CCN(C(=O)CSc4nncs4)CC3)c(F)c2)c(=O)o1
InChIInChI=1S/C20H21FN6O4S2/c1-13(28)22-11-27-9-15(19(30)31-27)14-2-3-17(16(21)8-14)25-4-6-26(7-5-25)18(29)10-32-20-24-23-12-33-20/h2-3,8-9,12H,4-7,10-11H2,1H3,(H,22,28)
InChIKeyNOECMOXZZIITFF-UHFFFAOYSA-N
XLogP1.63
TPSA113.57 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.56
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze N-[[4-[3-fluoro-4-[4-[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]piperazin-1-yl]phenyl]-5-oxo-1,2-oxazol-2-yl]methyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[4-[3-fluoro-4-[4-[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]piperazin-1-yl]phenyl]-5-oxo-1,2-oxazol-2-yl]methyl]acetamide?
The IUPAC name of N-[[4-[3-fluoro-4-[4-[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]piperazin-1-yl]phenyl]-5-oxo-1,2-oxazol-2-yl]methyl]acetamide (CID 10228332) is N-[[4-[3-fluoro-4-[4-[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]piperazin-1-yl]phenyl]-5-oxo-1,2-oxazol-2-yl]methyl]acetamide.
What is the SMILES notation for N-[[4-[3-fluoro-4-[4-[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]piperazin-1-yl]phenyl]-5-oxo-1,2-oxazol-2-yl]methyl]acetamide?
The canonical SMILES for N-[[4-[3-fluoro-4-[4-[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]piperazin-1-yl]phenyl]-5-oxo-1,2-oxazol-2-yl]methyl]acetamide is CC(=O)NCn1cc(-c2ccc(N3CCN(C(=O)CSc4nncs4)CC3)c(F)c2)c(=O)o1.
What is the InChIKey of N-[[4-[3-fluoro-4-[4-[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]piperazin-1-yl]phenyl]-5-oxo-1,2-oxazol-2-yl]methyl]acetamide?
The InChIKey is NOECMOXZZIITFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN6O4S2/c1-13(28)22-11-27-9-15(19(30)31-27)14-2-3-17(16(21)8-14)25-4-6-26(7-5-25)18(29)10-32-20-24-23-12-33-20/h2-3,8-9,12H,4-7,10-11H2,1H3,(H,22,28).
What are the key properties of N-[[4-[3-fluoro-4-[4-[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]piperazin-1-yl]phenyl]-5-oxo-1,2-oxazol-2-yl]methyl]acetamide?
N-[[4-[3-fluoro-4-[4-[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]piperazin-1-yl]phenyl]-5-oxo-1,2-oxazol-2-yl]methyl]acetamide has a molecular weight of 492.56 g/mol, XLogP of 1.63, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[3-fluoro-4-[4-[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]piperazin-1-yl]phenyl]-5-oxo-1,2-oxazol-2-yl]methyl]acetamide is sourced from PubChem (CID 10228332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).