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

C23H24N4O4S — CID 40966431

IUPACN-[5-[(3S)-1-(4-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2,4-dimethoxybenzamide
SMILESCCc1ccc(N2C[C@@H](c3nnc(NC(=O)c4ccc(OC)cc4OC)s3)CC2=O)cc1
InChIInChI=1S/C23H24N4O4S/c1-4-14-5-7-16(8-6-14)27-13-15(11-20(27)28)22-25-26-23(32-22)24-21(29)18-10-9-17(30-2)12-19(18)31-3/h5-10,12,15H,4,11,13H2,1-3H3,(H,24,26,29)/t15-/m0/s1
InChIKeyLEYCJRMRNKSVAU-HNNXBMFYSA-N
MW452.54 g/mol
LogP3.89
Rot. Bonds7

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

N-[5-[(3S)-1-(4-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2,4-dimethoxybenzamide (PubChem CID 40966431) has the molecular formula C23H24N4O4S and a molecular weight of 452.54 g/mol. Its IUPAC name is N-[5-[(3S)-1-(4-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[5-[(3S)-1-(4-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2,4-dimethoxybenzamide
PubChem CID40966431
Molecular FormulaC23H24N4O4S
Molecular Weight452.54 g/mol
Exact Mass452.15
IUPAC NameN-[5-[(3S)-1-(4-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2,4-dimethoxybenzamide
SMILESCCc1ccc(N2C[C@@H](c3nnc(NC(=O)c4ccc(OC)cc4OC)s3)CC2=O)cc1
InChIInChI=1S/C23H24N4O4S/c1-4-14-5-7-16(8-6-14)27-13-15(11-20(27)28)22-25-26-23(32-22)24-21(29)18-10-9-17(30-2)12-19(18)31-3/h5-10,12,15H,4,11,13H2,1-3H3,(H,24,26,29)/t15-/m0/s1
InChIKeyLEYCJRMRNKSVAU-HNNXBMFYSA-N
XLogP3.89
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2,5-dichloro-N-[5-[1-(4-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide
CID 17203220
5-chloro-N-[5-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide
CID 17203515
4,5-dimethoxy-N-[5-[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide
CID 17203323
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2,4-dimethoxybenzamide
CID 18075073
N-[5-[(3R)-1-(4-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
CID 40965970
N-[5-[(3S)-1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-methoxy-4-methylsulfanylbenzamide
CID 40966112
N-[5-[1-(4-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3,3-dimethylbutanamide
CID 17203531
2-(2-methoxyphenyl)-N-[5-[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]acetamide
CID 17203251
1-(4-methoxyphenyl)-N-[5-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 17204156
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-[(3R)-1-(4-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-4-phenoxybutanamide
CID 40966167
4,5-dimethoxy-N-[5-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide
CID 17203320

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3S)-1-(4-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2,4-dimethoxybenzamide?
The IUPAC name of N-[5-[(3S)-1-(4-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2,4-dimethoxybenzamide (CID 40966431) is N-[5-[(3S)-1-(4-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2,4-dimethoxybenzamide.
What is the SMILES notation for N-[5-[(3S)-1-(4-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2,4-dimethoxybenzamide?
The canonical SMILES for N-[5-[(3S)-1-(4-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2,4-dimethoxybenzamide is CCc1ccc(N2C[C@@H](c3nnc(NC(=O)c4ccc(OC)cc4OC)s3)CC2=O)cc1.
What is the InChIKey of N-[5-[(3S)-1-(4-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2,4-dimethoxybenzamide?
The InChIKey is LEYCJRMRNKSVAU-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H24N4O4S/c1-4-14-5-7-16(8-6-14)27-13-15(11-20(27)28)22-25-26-23(32-22)24-21(29)18-10-9-17(30-2)12-19(18)31-3/h5-10,12,15H,4,11,13H2,1-3H3,(H,24,26,29)/t15-/m0/s1.
What are the key properties of N-[5-[(3S)-1-(4-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2,4-dimethoxybenzamide?
N-[5-[(3S)-1-(4-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2,4-dimethoxybenzamide has a molecular weight of 452.54 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3S)-1-(4-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2,4-dimethoxybenzamide is sourced from PubChem (CID 40966431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).