N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-2-(4-propan-2-ylphenoxy)propanamide

C23H22N4O4S — CID 108756281

IUPACN-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-2-(4-propan-2-ylphenoxy)propanamide
SMILESCC(Oc1ccc(C(C)C)cc1)C(=O)Nc1nnc(CN2C(=O)c3ccccc3C2=O)s1
InChIInChI=1S/C23H22N4O4S/c1-13(2)15-8-10-16(11-9-15)31-14(3)20(28)24-23-26-25-19(32-23)12-27-21(29)17-6-4-5-7-18(17)22(27)30/h4-11,13-14H,12H2,1-3H3,(H,24,26,28)
InChIKeyHCJIGXOQVFRNDK-UHFFFAOYSA-N
MW450.52 g/mol
LogP3.86
Rot. Bonds7

About N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-2-(4-propan-2-ylphenoxy)propanamide

N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-2-(4-propan-2-ylphenoxy)propanamide (PubChem CID 108756281) has the molecular formula C23H22N4O4S and a molecular weight of 450.52 g/mol. Its IUPAC name is N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-2-(4-propan-2-ylphenoxy)propanamide.

Molecular Properties

Compound NameN-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-2-(4-propan-2-ylphenoxy)propanamide
PubChem CID108756281
Molecular FormulaC23H22N4O4S
Molecular Weight450.52 g/mol
Exact Mass450.14
IUPAC NameN-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-2-(4-propan-2-ylphenoxy)propanamide
SMILESCC(Oc1ccc(C(C)C)cc1)C(=O)Nc1nnc(CN2C(=O)c3ccccc3C2=O)s1
InChIInChI=1S/C23H22N4O4S/c1-13(2)15-8-10-16(11-9-15)31-14(3)20(28)24-23-26-25-19(32-23)12-27-21(29)17-6-4-5-7-18(17)22(27)30/h4-11,13-14H,12H2,1-3H3,(H,24,26,28)
InChIKeyHCJIGXOQVFRNDK-UHFFFAOYSA-N
XLogP3.86
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 ≤ 53.86
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-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-2-(2-propan-2-ylphenoxy)propanamide
CID 108756274
2-(1,3-dioxoisoindol-2-yl)-N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-3-methylbutanamide
CID 108756238
N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-2-(2-methoxyethoxy)acetamide
CID 108732800
2-(4-chlorophenoxy)-N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
CID 108756186
2-chloro-N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 3764789
(2S)-2-phenoxy-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 7322515
N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
CID 108756226
4-chloro-N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 108756210
N-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]-2,2-diphenylacetamide
CID 108766595
N-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 75465114
N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-2-naphthalen-1-ylacetamide
CID 108732890
2-[(5-hydrazinyl-1,3,4-thiadiazol-2-yl)methyl]isoindole-1,3-dione
CID 80613793

Frequently Asked Questions

What is the IUPAC name of N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-2-(4-propan-2-ylphenoxy)propanamide?
The IUPAC name of N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-2-(4-propan-2-ylphenoxy)propanamide (CID 108756281) is N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-2-(4-propan-2-ylphenoxy)propanamide.
What is the SMILES notation for N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-2-(4-propan-2-ylphenoxy)propanamide?
The canonical SMILES for N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-2-(4-propan-2-ylphenoxy)propanamide is CC(Oc1ccc(C(C)C)cc1)C(=O)Nc1nnc(CN2C(=O)c3ccccc3C2=O)s1.
What is the InChIKey of N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-2-(4-propan-2-ylphenoxy)propanamide?
The InChIKey is HCJIGXOQVFRNDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4S/c1-13(2)15-8-10-16(11-9-15)31-14(3)20(28)24-23-26-25-19(32-23)12-27-21(29)17-6-4-5-7-18(17)22(27)30/h4-11,13-14H,12H2,1-3H3,(H,24,26,28).
What are the key properties of N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-2-(4-propan-2-ylphenoxy)propanamide?
N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-2-(4-propan-2-ylphenoxy)propanamide has a molecular weight of 450.52 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-2-(4-propan-2-ylphenoxy)propanamide is sourced from PubChem (CID 108756281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).