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

C24H26N4O3S — CID 40966167

IUPACN-[5-[(3R)-1-(4-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-4-phenoxybutanamide
SMILESCCc1ccc(N2C[C@H](c3nnc(NC(=O)CCCOc4ccccc4)s3)CC2=O)cc1
InChIInChI=1S/C24H26N4O3S/c1-2-17-10-12-19(13-11-17)28-16-18(15-22(28)30)23-26-27-24(32-23)25-21(29)9-6-14-31-20-7-4-3-5-8-20/h3-5,7-8,10-13,18H,2,6,9,14-16H2,1H3,(H,25,27,29)/t18-/m1/s1
InChIKeyJKIRRCQSLZYCDK-GOSISDBHSA-N
MW450.56 g/mol
LogP4.42
Rot. Bonds9

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

N-[5-[(3R)-1-(4-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-4-phenoxybutanamide (PubChem CID 40966167) has the molecular formula C24H26N4O3S and a molecular weight of 450.56 g/mol. Its IUPAC name is N-[5-[(3R)-1-(4-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-4-phenoxybutanamide.

Molecular Properties

Compound NameN-[5-[(3R)-1-(4-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-4-phenoxybutanamide
PubChem CID40966167
Molecular FormulaC24H26N4O3S
Molecular Weight450.56 g/mol
Exact Mass450.17
IUPAC NameN-[5-[(3R)-1-(4-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-4-phenoxybutanamide
SMILESCCc1ccc(N2C[C@H](c3nnc(NC(=O)CCCOc4ccccc4)s3)CC2=O)cc1
InChIInChI=1S/C24H26N4O3S/c1-2-17-10-12-19(13-11-17)28-16-18(15-22(28)30)23-26-27-24(32-23)25-21(29)9-6-14-31-20-7-4-3-5-8-20/h3-5,7-8,10-13,18H,2,6,9,14-16H2,1H3,(H,25,27,29)/t18-/m1/s1
InChIKeyJKIRRCQSLZYCDK-GOSISDBHSA-N
XLogP4.42
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
N-[5-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-phenylsulfanylpropanamide
CID 17204050
N-[5-[(3R)-1-(4-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
CID 40965970
1-(4-ethoxyphenyl)-N-[5-[1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 17204339
4-(1,3-dioxoisoindol-2-yl)-N-[5-[1-(4-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide
CID 17204376
N-[5-[(3S)-1-(4-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2,4-dimethoxybenzamide
CID 40966431
2,5-dichloro-N-[5-[1-(4-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide
CID 17203220
N-[5-[(3S)-1-(2-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]pentanamide
CID 40975302
N-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,3,4-thiadiazol-2-yl]-3,3-diphenylpropanamide
CID 17203283
N-[5-[(3R)-1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-(4-fluorophenyl)acetamide
CID 40966157
4-(butanoylamino)-N-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,3,4-thiadiazol-2-yl]benzamide
CID 17203945

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3R)-1-(4-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-4-phenoxybutanamide?
The IUPAC name of N-[5-[(3R)-1-(4-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-4-phenoxybutanamide (CID 40966167) is N-[5-[(3R)-1-(4-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-4-phenoxybutanamide.
What is the SMILES notation for N-[5-[(3R)-1-(4-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-4-phenoxybutanamide?
The canonical SMILES for N-[5-[(3R)-1-(4-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-4-phenoxybutanamide is CCc1ccc(N2C[C@H](c3nnc(NC(=O)CCCOc4ccccc4)s3)CC2=O)cc1.
What is the InChIKey of N-[5-[(3R)-1-(4-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-4-phenoxybutanamide?
The InChIKey is JKIRRCQSLZYCDK-GOSISDBHSA-N. The full InChI is InChI=1S/C24H26N4O3S/c1-2-17-10-12-19(13-11-17)28-16-18(15-22(28)30)23-26-27-24(32-23)25-21(29)9-6-14-31-20-7-4-3-5-8-20/h3-5,7-8,10-13,18H,2,6,9,14-16H2,1H3,(H,25,27,29)/t18-/m1/s1.
What are the key properties of N-[5-[(3R)-1-(4-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-4-phenoxybutanamide?
N-[5-[(3R)-1-(4-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-4-phenoxybutanamide has a molecular weight of 450.56 g/mol, XLogP of 4.42, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3R)-1-(4-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-4-phenoxybutanamide is sourced from PubChem (CID 40966167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).