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

C23H22N4O4S — CID 108744348

IUPACN-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]-2-(2,3,5-trimethylphenoxy)acetamide
SMILESCc1cc(C)c(C)c(OCC(=O)Nc2nnc(CCN3C(=O)c4ccccc4C3=O)s2)c1
InChIInChI=1S/C23H22N4O4S/c1-13-10-14(2)15(3)18(11-13)31-12-19(28)24-23-26-25-20(32-23)8-9-27-21(29)16-6-4-5-7-17(16)22(27)30/h4-7,10-11H,8-9,12H2,1-3H3,(H,24,26,28)
InChIKeySTBJTLZSNQABFI-UHFFFAOYSA-N
MW450.52 g/mol
LogP3.32
Rot. Bonds7

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

N-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]-2-(2,3,5-trimethylphenoxy)acetamide (PubChem CID 108744348) has the molecular formula C23H22N4O4S and a molecular weight of 450.52 g/mol. Its IUPAC name is N-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]-2-(2,3,5-trimethylphenoxy)acetamide.

Molecular Properties

Compound NameN-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]-2-(2,3,5-trimethylphenoxy)acetamide
PubChem CID108744348
Molecular FormulaC23H22N4O4S
Molecular Weight450.52 g/mol
Exact Mass450.14
IUPAC NameN-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]-2-(2,3,5-trimethylphenoxy)acetamide
SMILESCc1cc(C)c(C)c(OCC(=O)Nc2nnc(CCN3C(=O)c4ccccc4C3=O)s2)c1
InChIInChI=1S/C23H22N4O4S/c1-13-10-14(2)15(3)18(11-13)31-12-19(28)24-23-26-25-20(32-23)8-9-27-21(29)16-6-4-5-7-17(16)22(27)30/h4-7,10-11H,8-9,12H2,1-3H3,(H,24,26,28)
InChIKeySTBJTLZSNQABFI-UHFFFAOYSA-N
XLogP3.32
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-butyl-1,3,4-thiadiazol-2-yl)-2-(2,3-dimethylphenoxy)acetamide
CID 19178772
N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-(2,5-dimethylphenoxy)acetamide
CID 8918792
N-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]-5-oxo-5-phenylpentanamide
CID 108744356
N-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]-2,2-diphenylacetamide
CID 108766595
4-butoxy-N-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]-3-ethoxybenzamide
CID 108766682
2-(2,5-dimethylphenoxy)-N-[5-[4-[5-(methylamino)-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 139565233
N-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]-4,5-dimethoxy-2-nitrobenzamide
CID 108744292
2-(2-propan-2-ylphenoxy)-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide
CID 19178842
N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-2-(2-methoxyethoxy)acetamide
CID 108732800
N-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]-2,5-difluorobenzamide
CID 108744401

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-(2,3,5-trimethylphenoxy)acetamide?
The IUPAC name of N-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]-2-(2,3,5-trimethylphenoxy)acetamide (CID 108744348) is N-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]-2-(2,3,5-trimethylphenoxy)acetamide.
What is the SMILES notation for N-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]-2-(2,3,5-trimethylphenoxy)acetamide?
The canonical SMILES for N-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]-2-(2,3,5-trimethylphenoxy)acetamide is Cc1cc(C)c(C)c(OCC(=O)Nc2nnc(CCN3C(=O)c4ccccc4C3=O)s2)c1.
What is the InChIKey of N-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]-2-(2,3,5-trimethylphenoxy)acetamide?
The InChIKey is STBJTLZSNQABFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4S/c1-13-10-14(2)15(3)18(11-13)31-12-19(28)24-23-26-25-20(32-23)8-9-27-21(29)16-6-4-5-7-17(16)22(27)30/h4-7,10-11H,8-9,12H2,1-3H3,(H,24,26,28).
What are the key properties of N-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]-2-(2,3,5-trimethylphenoxy)acetamide?
N-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]-2-(2,3,5-trimethylphenoxy)acetamide has a molecular weight of 450.52 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 7 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-(2,3,5-trimethylphenoxy)acetamide is sourced from PubChem (CID 108744348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).