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

C21H21FN2O3S — CID 20777449

IUPACN-[[5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-fluorophenyl]methyl]-4-propan-2-ylbenzamide
SMILESCC(C)c1ccc(C(=O)NCc2cc(CC3SC(=O)NC3=O)ccc2F)cc1
InChIInChI=1S/C21H21FN2O3S/c1-12(2)14-4-6-15(7-5-14)19(25)23-11-16-9-13(3-8-17(16)22)10-18-20(26)24-21(27)28-18/h3-9,12,18H,10-11H2,1-2H3,(H,23,25)(H,24,26,27)
InChIKeyDYVXPEZZTOYVKL-UHFFFAOYSA-N
MW400.48 g/mol
LogP3.77
Rot. Bonds6

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

N-[[5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-fluorophenyl]methyl]-4-propan-2-ylbenzamide (PubChem CID 20777449) has the molecular formula C21H21FN2O3S and a molecular weight of 400.48 g/mol. Its IUPAC name is N-[[5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-fluorophenyl]methyl]-4-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-[[5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-fluorophenyl]methyl]-4-propan-2-ylbenzamide
PubChem CID20777449
Molecular FormulaC21H21FN2O3S
Molecular Weight400.48 g/mol
Exact Mass400.13
IUPAC NameN-[[5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-fluorophenyl]methyl]-4-propan-2-ylbenzamide
SMILESCC(C)c1ccc(C(=O)NCc2cc(CC3SC(=O)NC3=O)ccc2F)cc1
InChIInChI=1S/C21H21FN2O3S/c1-12(2)14-4-6-15(7-5-14)19(25)23-11-16-9-13(3-8-17(16)22)10-18-20(26)24-21(27)28-18/h3-9,12,18H,10-11H2,1-2H3,(H,23,25)(H,24,26,27)
InChIKeyDYVXPEZZTOYVKL-UHFFFAOYSA-N
XLogP3.77
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 ≤ 53.77
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

4-amino-3-fluoro-N-[(4-propan-2-ylphenyl)methyl]benzamide
CID 62680801
4-bromo-3-fluoro-N-[(4-propan-2-ylphenyl)methyl]benzamide
CID 63525830
N-[(4-methylphenyl)methyl]-4-propan-2-ylbenzamide
CID 2671711
N-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-[(3-fluorophenyl)methyl]-4-propan-2-ylbenzamide
CID 22494105
N-[(4-propan-2-ylphenyl)methyl]-4-(trifluoromethyl)benzamide
CID 71822293
N-[5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-hydroxyphenyl]-2-(4-fluorophenyl)acetamide
CID 10571429
4-(chloromethyl)-N-[(2,5-difluorophenyl)methyl]benzamide
CID 63795512
4-(bromomethyl)-N-[(2,5-difluorophenyl)methyl]benzamide
CID 102851692
N-[(4-cyanophenyl)methyl]-4-propan-2-ylbenzamide
CID 46591553
5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-N-[(2-fluorophenyl)methyl]-2,6-dimethoxypyridine-3-carboxamide
CID 87999710
N-[(5-bromo-2-fluorophenyl)methyl]-4-fluorobenzamide
CID 46460791
5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-N-[[3-hydroxy-4-(trifluoromethyl)phenyl]methyl]-2-methoxybenzamide
CID 156614158

Frequently Asked Questions

What is the IUPAC name of N-[[5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-fluorophenyl]methyl]-4-propan-2-ylbenzamide?
The IUPAC name of N-[[5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-fluorophenyl]methyl]-4-propan-2-ylbenzamide (CID 20777449) is N-[[5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-fluorophenyl]methyl]-4-propan-2-ylbenzamide.
What is the SMILES notation for N-[[5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-fluorophenyl]methyl]-4-propan-2-ylbenzamide?
The canonical SMILES for N-[[5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-fluorophenyl]methyl]-4-propan-2-ylbenzamide is CC(C)c1ccc(C(=O)NCc2cc(CC3SC(=O)NC3=O)ccc2F)cc1.
What is the InChIKey of N-[[5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-fluorophenyl]methyl]-4-propan-2-ylbenzamide?
The InChIKey is DYVXPEZZTOYVKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O3S/c1-12(2)14-4-6-15(7-5-14)19(25)23-11-16-9-13(3-8-17(16)22)10-18-20(26)24-21(27)28-18/h3-9,12,18H,10-11H2,1-2H3,(H,23,25)(H,24,26,27).
What are the key properties of N-[[5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-fluorophenyl]methyl]-4-propan-2-ylbenzamide?
N-[[5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-fluorophenyl]methyl]-4-propan-2-ylbenzamide has a molecular weight of 400.48 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-fluorophenyl]methyl]-4-propan-2-ylbenzamide is sourced from PubChem (CID 20777449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).