N-(3,4-difluoro-5-isoquinolin-1-ylphenyl)-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide

C25H19F2N3O3S — CID 90130319

IUPACN-(3,4-difluoro-5-isoquinolin-1-ylphenyl)-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide
SMILESO=C(Nc1cc(F)c(F)c(-c2nccc3ccccc23)c1)c1ccc(N2CCCS2(=O)=O)cc1
InChIInChI=1S/C25H19F2N3O3S/c26-22-15-18(14-21(23(22)27)24-20-5-2-1-4-16(20)10-11-28-24)29-25(31)17-6-8-19(9-7-17)30-12-3-13-34(30,32)33/h1-2,4-11,14-15H,3,12-13H2,(H,29,31)
InChIKeyHDNHMLXFDAAHNX-UHFFFAOYSA-N
MW479.51 g/mol
LogP4.97
Rot. Bonds4

About N-(3,4-difluoro-5-isoquinolin-1-ylphenyl)-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide

N-(3,4-difluoro-5-isoquinolin-1-ylphenyl)-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide (PubChem CID 90130319) has the molecular formula C25H19F2N3O3S and a molecular weight of 479.51 g/mol. Its IUPAC name is N-(3,4-difluoro-5-isoquinolin-1-ylphenyl)-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide.

Molecular Properties

Compound NameN-(3,4-difluoro-5-isoquinolin-1-ylphenyl)-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide
PubChem CID90130319
Molecular FormulaC25H19F2N3O3S
Molecular Weight479.51 g/mol
Exact Mass479.11
IUPAC NameN-(3,4-difluoro-5-isoquinolin-1-ylphenyl)-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide
SMILESO=C(Nc1cc(F)c(F)c(-c2nccc3ccccc23)c1)c1ccc(N2CCCS2(=O)=O)cc1
InChIInChI=1S/C25H19F2N3O3S/c26-22-15-18(14-21(23(22)27)24-20-5-2-1-4-16(20)10-11-28-24)29-25(31)17-6-8-19(9-7-17)30-12-3-13-34(30,32)33/h1-2,4-11,14-15H,3,12-13H2,(H,29,31)
InChIKeyHDNHMLXFDAAHNX-UHFFFAOYSA-N
XLogP4.97
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.51
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1,1-dioxothiazetidin-2-yl)-N-(4-fluoro-3-isoquinolin-1-ylphenyl)benzamide
CID 118462918
4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-N-(4-fluoro-3-isoquinolin-1-ylphenyl)benzamide
CID 118463170
3-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxothiazinan-2-yl)benzamide
CID 90130370
4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzamide
CID 90129985
4-benzamido-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]benzamide
CID 55535899
N-(3,4-difluorophenyl)-4-(1,1-dioxothiazinan-2-yl)benzamide
CID 7685666
N-(4-chloro-3-pyridin-2-ylphenyl)-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide
CID 90130539
2-chloro-4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-(3-isoquinolin-1-ylphenyl)benzamide;N-(4-chloro-3-quinolin-2-ylphenyl)-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide;4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-fluoro-N-(3-isoquinolin-1-ylphenyl)benzamide;4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-fluoro-N-[3-(1,6-naphthyridin-2-yl)phenyl]benzamide
CID 158606981
4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-pyridin-2-ylbenzamide
CID 18107159
N-[4-chloro-3-(4-fluoro-2-pyridinyl)phenyl]-4-(1,1-dioxothiazepan-2-yl)benzamide
CID 118463038
N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxothiazinan-2-yl)benzenesulfonamide
CID 90129962
N-[4-chloro-3-(5-isocyano-2-pyridinyl)phenyl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide;N-(3-chloro-5-isoquinolin-1-ylphenyl)-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide;N-[4-chloro-3-(4-methyl-2-pyridinyl)phenyl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide;N-[4-chloro-3-(5-methyl-2-pyridinyl)phenyl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide
CID 157293440

Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluoro-5-isoquinolin-1-ylphenyl)-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide?
The IUPAC name of N-(3,4-difluoro-5-isoquinolin-1-ylphenyl)-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide (CID 90130319) is N-(3,4-difluoro-5-isoquinolin-1-ylphenyl)-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide.
What is the SMILES notation for N-(3,4-difluoro-5-isoquinolin-1-ylphenyl)-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide?
The canonical SMILES for N-(3,4-difluoro-5-isoquinolin-1-ylphenyl)-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide is O=C(Nc1cc(F)c(F)c(-c2nccc3ccccc23)c1)c1ccc(N2CCCS2(=O)=O)cc1.
What is the InChIKey of N-(3,4-difluoro-5-isoquinolin-1-ylphenyl)-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide?
The InChIKey is HDNHMLXFDAAHNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F2N3O3S/c26-22-15-18(14-21(23(22)27)24-20-5-2-1-4-16(20)10-11-28-24)29-25(31)17-6-8-19(9-7-17)30-12-3-13-34(30,32)33/h1-2,4-11,14-15H,3,12-13H2,(H,29,31).
What are the key properties of N-(3,4-difluoro-5-isoquinolin-1-ylphenyl)-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide?
N-(3,4-difluoro-5-isoquinolin-1-ylphenyl)-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide has a molecular weight of 479.51 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluoro-5-isoquinolin-1-ylphenyl)-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide is sourced from PubChem (CID 90130319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).