4-(1,1-dioxothiazetidin-2-yl)-N-(4-fluoro-3-isoquinolin-1-ylphenyl)benzamide

C24H18FN3O3S — CID 118462918

IUPAC4-(1,1-dioxothiazetidin-2-yl)-N-(4-fluoro-3-isoquinolin-1-ylphenyl)benzamide
SMILESO=C(Nc1ccc(F)c(-c2nccc3ccccc23)c1)c1ccc(N2CCS2(=O)=O)cc1
InChIInChI=1S/C24H18FN3O3S/c25-22-10-7-18(15-21(22)23-20-4-2-1-3-16(20)11-12-26-23)27-24(29)17-5-8-19(9-6-17)28-13-14-32(28,30)31/h1-12,15H,13-14H2,(H,27,29)
InChIKeyWSJSGCCSROWTLY-UHFFFAOYSA-N
MW447.49 g/mol
LogP4.44
Rot. Bonds4

About 4-(1,1-dioxothiazetidin-2-yl)-N-(4-fluoro-3-isoquinolin-1-ylphenyl)benzamide

4-(1,1-dioxothiazetidin-2-yl)-N-(4-fluoro-3-isoquinolin-1-ylphenyl)benzamide (PubChem CID 118462918) has the molecular formula C24H18FN3O3S and a molecular weight of 447.49 g/mol. Its IUPAC name is 4-(1,1-dioxothiazetidin-2-yl)-N-(4-fluoro-3-isoquinolin-1-ylphenyl)benzamide.

Molecular Properties

Compound Name4-(1,1-dioxothiazetidin-2-yl)-N-(4-fluoro-3-isoquinolin-1-ylphenyl)benzamide
PubChem CID118462918
Molecular FormulaC24H18FN3O3S
Molecular Weight447.49 g/mol
Exact Mass447.11
IUPAC Name4-(1,1-dioxothiazetidin-2-yl)-N-(4-fluoro-3-isoquinolin-1-ylphenyl)benzamide
SMILESO=C(Nc1ccc(F)c(-c2nccc3ccccc23)c1)c1ccc(N2CCS2(=O)=O)cc1
InChIInChI=1S/C24H18FN3O3S/c25-22-10-7-18(15-21(22)23-20-4-2-1-3-16(20)11-12-26-23)27-24(29)17-5-8-19(9-6-17)28-13-14-32(28,30)31/h1-12,15H,13-14H2,(H,27,29)
InChIKeyWSJSGCCSROWTLY-UHFFFAOYSA-N
XLogP4.44
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-N-(4-fluoro-3-isoquinolin-1-ylphenyl)benzamide
CID 118463170
N-(3,4-difluoro-5-isoquinolin-1-ylphenyl)-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide
CID 90130319
4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzamide
CID 90129985
3-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxothiazinan-2-yl)benzamide
CID 90130370
N-(3-isoquinolin-1-yl-4-methylphenyl)-4-(1-oxothiazetidin-2-yl)benzamide
CID 144621779
N-(3,4-difluorophenyl)-4-(1,1-dioxothiazinan-2-yl)benzamide
CID 7685666
4-(1,1-dioxothiazetidin-2-yl)-N-[4-methyl-3-(1,5-naphthyridin-2-yl)phenyl]benzamide
CID 90129755
N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-2-methylbenzamide
CID 90129976
N-[4-chloro-3-(4-fluoro-2-pyridinyl)phenyl]-4-(1,1-dioxothiazepan-2-yl)benzamide
CID 118463038
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
N-(3-chloro-4-fluorophenyl)-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide
CID 51246208
N-(4-chloro-3-pyridin-2-ylphenyl)-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide
CID 90130539

Frequently Asked Questions

What is the IUPAC name of 4-(1,1-dioxothiazetidin-2-yl)-N-(4-fluoro-3-isoquinolin-1-ylphenyl)benzamide?
The IUPAC name of 4-(1,1-dioxothiazetidin-2-yl)-N-(4-fluoro-3-isoquinolin-1-ylphenyl)benzamide (CID 118462918) is 4-(1,1-dioxothiazetidin-2-yl)-N-(4-fluoro-3-isoquinolin-1-ylphenyl)benzamide.
What is the SMILES notation for 4-(1,1-dioxothiazetidin-2-yl)-N-(4-fluoro-3-isoquinolin-1-ylphenyl)benzamide?
The canonical SMILES for 4-(1,1-dioxothiazetidin-2-yl)-N-(4-fluoro-3-isoquinolin-1-ylphenyl)benzamide is O=C(Nc1ccc(F)c(-c2nccc3ccccc23)c1)c1ccc(N2CCS2(=O)=O)cc1.
What is the InChIKey of 4-(1,1-dioxothiazetidin-2-yl)-N-(4-fluoro-3-isoquinolin-1-ylphenyl)benzamide?
The InChIKey is WSJSGCCSROWTLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FN3O3S/c25-22-10-7-18(15-21(22)23-20-4-2-1-3-16(20)11-12-26-23)27-24(29)17-5-8-19(9-6-17)28-13-14-32(28,30)31/h1-12,15H,13-14H2,(H,27,29).
What are the key properties of 4-(1,1-dioxothiazetidin-2-yl)-N-(4-fluoro-3-isoquinolin-1-ylphenyl)benzamide?
4-(1,1-dioxothiazetidin-2-yl)-N-(4-fluoro-3-isoquinolin-1-ylphenyl)benzamide has a molecular weight of 447.49 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-dioxothiazetidin-2-yl)-N-(4-fluoro-3-isoquinolin-1-ylphenyl)benzamide is sourced from PubChem (CID 118462918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).