3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-ethyl-N-(2-pyridin-4-ylethyl)benzamide

C21H25N3O4S — CID 20997236

IUPAC3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-ethyl-N-(2-pyridin-4-ylethyl)benzamide
SMILESCCN(CCc1ccncc1)C(=O)c1cccc(N2C(=O)C(C)(C)CS2(=O)=O)c1
InChIInChI=1S/C21H25N3O4S/c1-4-23(13-10-16-8-11-22-12-9-16)19(25)17-6-5-7-18(14-17)24-20(26)21(2,3)15-29(24,27)28/h5-9,11-12,14H,4,10,13,15H2,1-3H3
InChIKeyLJOALUMNBUMYTM-UHFFFAOYSA-N
MW415.52 g/mol
LogP2.49
Rot. Bonds6

About 3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-ethyl-N-(2-pyridin-4-ylethyl)benzamide

3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-ethyl-N-(2-pyridin-4-ylethyl)benzamide (PubChem CID 20997236) has the molecular formula C21H25N3O4S and a molecular weight of 415.52 g/mol. Its IUPAC name is 3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-ethyl-N-(2-pyridin-4-ylethyl)benzamide.

Molecular Properties

Compound Name3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-ethyl-N-(2-pyridin-4-ylethyl)benzamide
PubChem CID20997236
Molecular FormulaC21H25N3O4S
Molecular Weight415.52 g/mol
Exact Mass415.16
IUPAC Name3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-ethyl-N-(2-pyridin-4-ylethyl)benzamide
SMILESCCN(CCc1ccncc1)C(=O)c1cccc(N2C(=O)C(C)(C)CS2(=O)=O)c1
InChIInChI=1S/C21H25N3O4S/c1-4-23(13-10-16-8-11-22-12-9-16)19(25)17-6-5-7-18(14-17)24-20(26)21(2,3)15-29(24,27)28/h5-9,11-12,14H,4,10,13,15H2,1-3H3
InChIKeyLJOALUMNBUMYTM-UHFFFAOYSA-N
XLogP2.49
TPSA87.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-phenylbenzamide
CID 20997328
3-acetamido-N-ethyl-N-(2-pyridin-4-ylethyl)benzamide
CID 110757164
3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-pentylbenzamide
CID 21007460
3,4-diamino-N-ethyl-N-(2-pyridin-4-ylethyl)benzamide
CID 82183845
N-ethyl-2-oxo-N-(2-pyridin-4-ylethyl)-1,3-dihydrobenzimidazole-5-carboxamide
CID 110692317
N-(1,3-benzodioxol-5-ylmethyl)-3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide
CID 20997225
N-(4-bromophenyl)-3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide
CID 20997302
4-[3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzoyl]piperazine-1-carbaldehyde
CID 21007449
N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide
CID 21007479
4-acetamido-N-ethyl-N-(2-pyridin-4-ylethyl)benzamide
CID 110757168
N-ethyl-5-oxo-N-(2-pyridin-4-ylethyl)-1,2-dihydropyrazole-3-carboxamide
CID 110600687
N,N,N'-triethyl-N'-(2-pyridin-4-ylethyl)oxamide
CID 108526067

Frequently Asked Questions

What is the IUPAC name of 3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-ethyl-N-(2-pyridin-4-ylethyl)benzamide?
The IUPAC name of 3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-ethyl-N-(2-pyridin-4-ylethyl)benzamide (CID 20997236) is 3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-ethyl-N-(2-pyridin-4-ylethyl)benzamide.
What is the SMILES notation for 3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-ethyl-N-(2-pyridin-4-ylethyl)benzamide?
The canonical SMILES for 3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-ethyl-N-(2-pyridin-4-ylethyl)benzamide is CCN(CCc1ccncc1)C(=O)c1cccc(N2C(=O)C(C)(C)CS2(=O)=O)c1.
What is the InChIKey of 3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-ethyl-N-(2-pyridin-4-ylethyl)benzamide?
The InChIKey is LJOALUMNBUMYTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4S/c1-4-23(13-10-16-8-11-22-12-9-16)19(25)17-6-5-7-18(14-17)24-20(26)21(2,3)15-29(24,27)28/h5-9,11-12,14H,4,10,13,15H2,1-3H3.
What are the key properties of 3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-ethyl-N-(2-pyridin-4-ylethyl)benzamide?
3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-ethyl-N-(2-pyridin-4-ylethyl)benzamide has a molecular weight of 415.52 g/mol, XLogP of 2.49, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-ethyl-N-(2-pyridin-4-ylethyl)benzamide is sourced from PubChem (CID 20997236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).