N-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-[(3-fluorophenyl)methyl]-4-propan-2-ylbenzamide

C21H21FN2O3S — CID 22494105

IUPACN-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-[(3-fluorophenyl)methyl]-4-propan-2-ylbenzamide
SMILESCC(C)c1ccc(C(=O)NCC2SC(=O)NC2=O)c(Cc2cccc(F)c2)c1
InChIInChI=1S/C21H21FN2O3S/c1-12(2)14-6-7-17(15(10-14)8-13-4-3-5-16(22)9-13)19(25)23-11-18-20(26)24-21(27)28-18/h3-7,9-10,12,18H,8,11H2,1-2H3,(H,23,25)(H,24,26,27)
InChIKeyZOVXZKJAANHSHS-UHFFFAOYSA-N
MW400.48 g/mol
LogP3.62
Rot. Bonds6

About N-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-[(3-fluorophenyl)methyl]-4-propan-2-ylbenzamide

N-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-[(3-fluorophenyl)methyl]-4-propan-2-ylbenzamide (PubChem CID 22494105) has the molecular formula C21H21FN2O3S and a molecular weight of 400.48 g/mol. Its IUPAC name is N-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-[(3-fluorophenyl)methyl]-4-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-[(3-fluorophenyl)methyl]-4-propan-2-ylbenzamide
PubChem CID22494105
Molecular FormulaC21H21FN2O3S
Molecular Weight400.48 g/mol
Exact Mass400.13
IUPAC NameN-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-[(3-fluorophenyl)methyl]-4-propan-2-ylbenzamide
SMILESCC(C)c1ccc(C(=O)NCC2SC(=O)NC2=O)c(Cc2cccc(F)c2)c1
InChIInChI=1S/C21H21FN2O3S/c1-12(2)14-6-7-17(15(10-14)8-13-4-3-5-16(22)9-13)19(25)23-11-18-20(26)24-21(27)28-18/h3-7,9-10,12,18H,8,11H2,1-2H3,(H,23,25)(H,24,26,27)
InChIKeyZOVXZKJAANHSHS-UHFFFAOYSA-N
XLogP3.62
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-fluorophenyl]methyl]-4-propan-2-ylbenzamide
CID 20777449
1-[(3-fluorophenyl)methyl]-3-(4-propan-2-ylphenyl)urea
CID 3444082
N-ethyl-2-fluoro-4-propan-2-ylbenzamide
CID 174350418
methyl 3-fluoro-4-[(3-fluorophenyl)methyl]benzoate
CID 67973755
2,4-difluoro-N-[2-(methylamino)propyl]benzamide;hydrochloride
CID 120832356
N-[2-(3-fluorophenyl)ethyl]-2,3-dimethylbenzamide
CID 26463015
2-(3-fluorophenyl)-N-(1-hydroxypropan-2-yl)acetamide
CID 43419046
3-fluoro-4-[(3-fluorophenyl)methyl]benzoic acid
CID 67973995
methyl 3-[[2-(3-fluorophenyl)acetyl]amino]-2-iodopropanoate
CID 103493227
N-[(3-fluorophenyl)methyl]-2-hydroxy-3-methylbenzamide
CID 28889361
N-[(3-fluorophenyl)methyl]-3-hydroxy-2-methylbenzamide
CID 82795234
2-(3-fluorophenyl)-N-[(6-methylpiperidin-3-yl)methyl]acetamide
CID 63007620

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-[(3-fluorophenyl)methyl]-4-propan-2-ylbenzamide?
The IUPAC name of N-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-[(3-fluorophenyl)methyl]-4-propan-2-ylbenzamide (CID 22494105) is N-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-[(3-fluorophenyl)methyl]-4-propan-2-ylbenzamide.
What is the SMILES notation for N-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-[(3-fluorophenyl)methyl]-4-propan-2-ylbenzamide?
The canonical SMILES for N-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-[(3-fluorophenyl)methyl]-4-propan-2-ylbenzamide is CC(C)c1ccc(C(=O)NCC2SC(=O)NC2=O)c(Cc2cccc(F)c2)c1.
What is the InChIKey of N-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-[(3-fluorophenyl)methyl]-4-propan-2-ylbenzamide?
The InChIKey is ZOVXZKJAANHSHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O3S/c1-12(2)14-6-7-17(15(10-14)8-13-4-3-5-16(22)9-13)19(25)23-11-18-20(26)24-21(27)28-18/h3-7,9-10,12,18H,8,11H2,1-2H3,(H,23,25)(H,24,26,27).
What are the key properties of N-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-[(3-fluorophenyl)methyl]-4-propan-2-ylbenzamide?
N-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-[(3-fluorophenyl)methyl]-4-propan-2-ylbenzamide has a molecular weight of 400.48 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-[(3-fluorophenyl)methyl]-4-propan-2-ylbenzamide is sourced from PubChem (CID 22494105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).