N-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]-2,5-difluorobenzamide

C19H12F2N4O3S — CID 108744401

IUPACN-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]-2,5-difluorobenzamide
SMILESO=C(Nc1nnc(CCN2C(=O)c3ccccc3C2=O)s1)c1cc(F)ccc1F
InChIInChI=1S/C19H12F2N4O3S/c20-10-5-6-14(21)13(9-10)16(26)22-19-24-23-15(29-19)7-8-25-17(27)11-3-1-2-4-12(11)18(25)28/h1-6,9H,7-8H2,(H,22,24,26)
InChIKeyZYMZWOUABFEMHF-UHFFFAOYSA-N
MW414.39 g/mol
LogP2.91
Rot. Bonds5

About N-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]-2,5-difluorobenzamide

N-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]-2,5-difluorobenzamide (PubChem CID 108744401) has the molecular formula C19H12F2N4O3S and a molecular weight of 414.39 g/mol. Its IUPAC name is N-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]-2,5-difluorobenzamide.

Molecular Properties

Compound NameN-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]-2,5-difluorobenzamide
PubChem CID108744401
Molecular FormulaC19H12F2N4O3S
Molecular Weight414.39 g/mol
Exact Mass414.06
IUPAC NameN-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]-2,5-difluorobenzamide
SMILESO=C(Nc1nnc(CCN2C(=O)c3ccccc3C2=O)s1)c1cc(F)ccc1F
InChIInChI=1S/C19H12F2N4O3S/c20-10-5-6-14(21)13(9-10)16(26)22-19-24-23-15(29-19)7-8-25-17(27)11-3-1-2-4-12(11)18(25)28/h1-6,9H,7-8H2,(H,22,24,26)
InChIKeyZYMZWOUABFEMHF-UHFFFAOYSA-N
XLogP2.91
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.39
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 75465114
N-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide
CID 108744279
N-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]-2,2-diphenylacetamide
CID 108766595
N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-3-fluorobenzamide
CID 108732808
N-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]-4,5-dimethoxy-2-nitrobenzamide
CID 108744292
N-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]adamantane-1-carboxamide
CID 108744312
N-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]-5-oxo-5-phenylpentanamide
CID 108744356
N-(5-amino-1,3,4-thiadiazol-2-yl)-2,5-difluorobenzamide
CID 79512495
2,4-difluoro-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzamide
CID 9109760
4-chloro-N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 108756210
4-butoxy-N-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]-3-ethoxybenzamide
CID 108766682
N'-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-N-(4-fluorophenyl)butanediamide
CID 108756241

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]-2,5-difluorobenzamide?
The IUPAC name of N-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]-2,5-difluorobenzamide (CID 108744401) is N-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]-2,5-difluorobenzamide.
What is the SMILES notation for N-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]-2,5-difluorobenzamide?
The canonical SMILES for N-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]-2,5-difluorobenzamide is O=C(Nc1nnc(CCN2C(=O)c3ccccc3C2=O)s1)c1cc(F)ccc1F.
What is the InChIKey of N-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]-2,5-difluorobenzamide?
The InChIKey is ZYMZWOUABFEMHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F2N4O3S/c20-10-5-6-14(21)13(9-10)16(26)22-19-24-23-15(29-19)7-8-25-17(27)11-3-1-2-4-12(11)18(25)28/h1-6,9H,7-8H2,(H,22,24,26).
What are the key properties of N-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]-2,5-difluorobenzamide?
N-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]-2,5-difluorobenzamide has a molecular weight of 414.39 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]-2,5-difluorobenzamide is sourced from PubChem (CID 108744401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).