4-(1,3-dioxoisoindol-2-yl)-N-[5-[1-(4-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide

C29H23N5O4S — CID 17204376

IUPAC4-(1,3-dioxoisoindol-2-yl)-N-[5-[1-(4-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESCCc1ccc(N2CC(c3nnc(NC(=O)c4ccc(N5C(=O)c6ccccc6C5=O)cc4)s3)CC2=O)cc1
InChIInChI=1S/C29H23N5O4S/c1-2-17-7-11-20(12-8-17)33-16-19(15-24(33)35)26-31-32-29(39-26)30-25(36)18-9-13-21(14-10-18)34-27(37)22-5-3-4-6-23(22)28(34)38/h3-14,19H,2,15-16H2,1H3,(H,30,32,36)
InChIKeyBXEJBQGSYVRFNQ-UHFFFAOYSA-N
MW537.60 g/mol
LogP4.67
Rot. Bonds6

About 4-(1,3-dioxoisoindol-2-yl)-N-[5-[1-(4-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide

4-(1,3-dioxoisoindol-2-yl)-N-[5-[1-(4-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 17204376) has the molecular formula C29H23N5O4S and a molecular weight of 537.60 g/mol. Its IUPAC name is 4-(1,3-dioxoisoindol-2-yl)-N-[5-[1-(4-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-(1,3-dioxoisoindol-2-yl)-N-[5-[1-(4-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID17204376
Molecular FormulaC29H23N5O4S
Molecular Weight537.60 g/mol
Exact Mass537.15
IUPAC Name4-(1,3-dioxoisoindol-2-yl)-N-[5-[1-(4-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESCCc1ccc(N2CC(c3nnc(NC(=O)c4ccc(N5C(=O)c6ccccc6C5=O)cc4)s3)CC2=O)cc1
InChIInChI=1S/C29H23N5O4S/c1-2-17-7-11-20(12-8-17)33-16-19(15-24(33)35)26-31-32-29(39-26)30-25(36)18-9-13-21(14-10-18)34-27(37)22-5-3-4-6-23(22)28(34)38/h3-14,19H,2,15-16H2,1H3,(H,30,32,36)
InChIKeyBXEJBQGSYVRFNQ-UHFFFAOYSA-N
XLogP4.67
TPSA112.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.60
LogP ≤ 54.67
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

4-(1,3-dioxoisoindol-2-yl)-N-[5-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide
CID 17204368
N-[5-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-4-(1,3-dioxoisoindol-2-yl)benzamide
CID 17204373
2,5-dichloro-N-[5-[1-(4-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide
CID 17203220
N-[5-[(3R)-1-(4-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
CID 40965970
N-[5-[(3R)-1-(4-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-phenylsulfanylacetamide
CID 40966180
N-[5-[1-(4-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3,3-dimethylbutanamide
CID 17203531
4-(butanoylamino)-N-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,3,4-thiadiazol-2-yl]benzamide
CID 17203945
4-chloro-N-[5-[(3S)-1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide
CID 28740567
4-acetamido-N-[5-[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide
CID 40966020
4-acetamido-N-[5-[(3R)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide
CID 40966018
N-[5-[(3S)-1-(4-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2,4-dimethoxybenzamide
CID 40966431
N-[5-[(3R)-1-(4-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-4-phenoxybutanamide
CID 40966167

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxoisoindol-2-yl)-N-[5-[1-(4-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 4-(1,3-dioxoisoindol-2-yl)-N-[5-[1-(4-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide (CID 17204376) is 4-(1,3-dioxoisoindol-2-yl)-N-[5-[1-(4-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 4-(1,3-dioxoisoindol-2-yl)-N-[5-[1-(4-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 4-(1,3-dioxoisoindol-2-yl)-N-[5-[1-(4-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide is CCc1ccc(N2CC(c3nnc(NC(=O)c4ccc(N5C(=O)c6ccccc6C5=O)cc4)s3)CC2=O)cc1.
What is the InChIKey of 4-(1,3-dioxoisoindol-2-yl)-N-[5-[1-(4-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is BXEJBQGSYVRFNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N5O4S/c1-2-17-7-11-20(12-8-17)33-16-19(15-24(33)35)26-31-32-29(39-26)30-25(36)18-9-13-21(14-10-18)34-27(37)22-5-3-4-6-23(22)28(34)38/h3-14,19H,2,15-16H2,1H3,(H,30,32,36).
What are the key properties of 4-(1,3-dioxoisoindol-2-yl)-N-[5-[1-(4-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide?
4-(1,3-dioxoisoindol-2-yl)-N-[5-[1-(4-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 537.60 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dioxoisoindol-2-yl)-N-[5-[1-(4-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 17204376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).