4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-N-(4-fluoro-3-isoquinolin-1-ylphenyl)benzamide

C24H19FN4O3S — CID 118463170

IUPAC4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-N-(4-fluoro-3-isoquinolin-1-ylphenyl)benzamide
SMILESO=C(Nc1ccc(F)c(-c2nccc3ccccc23)c1)c1ccc(N2CCNS2(=O)=O)cc1
InChIInChI=1S/C24H19FN4O3S/c25-22-10-7-18(15-21(22)23-20-4-2-1-3-16(20)11-12-26-23)28-24(30)17-5-8-19(9-6-17)29-14-13-27-33(29,31)32/h1-12,15,27H,13-14H2,(H,28,30)
InChIKeyFPTVOCVYSCKFPP-UHFFFAOYSA-N
MW462.51 g/mol
LogP3.95
Rot. Bonds4

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

4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-N-(4-fluoro-3-isoquinolin-1-ylphenyl)benzamide (PubChem CID 118463170) has the molecular formula C24H19FN4O3S and a molecular weight of 462.51 g/mol. Its IUPAC name is 4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-N-(4-fluoro-3-isoquinolin-1-ylphenyl)benzamide.

Molecular Properties

Compound Name4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-N-(4-fluoro-3-isoquinolin-1-ylphenyl)benzamide
PubChem CID118463170
Molecular FormulaC24H19FN4O3S
Molecular Weight462.51 g/mol
Exact Mass462.12
IUPAC Name4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-N-(4-fluoro-3-isoquinolin-1-ylphenyl)benzamide
SMILESO=C(Nc1ccc(F)c(-c2nccc3ccccc23)c1)c1ccc(N2CCNS2(=O)=O)cc1
InChIInChI=1S/C24H19FN4O3S/c25-22-10-7-18(15-21(22)23-20-4-2-1-3-16(20)11-12-26-23)28-24(30)17-5-8-19(9-6-17)29-14-13-27-33(29,31)32/h1-12,15,27H,13-14H2,(H,28,30)
InChIKeyFPTVOCVYSCKFPP-UHFFFAOYSA-N
XLogP3.95
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-N-(4-fluoro-3-isoquinolin-1-ylphenyl)benzamide with MolForge

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Related Compounds

4-(1,1-dioxothiazetidin-2-yl)-N-(4-fluoro-3-isoquinolin-1-ylphenyl)benzamide
CID 118462918
N-(3,4-difluoro-5-isoquinolin-1-ylphenyl)-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide
CID 90130319
N-[4-chloro-3-(4-chloro-2-pyridinyl)phenyl]-4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)benzamide
CID 118463175
N-(4-chloro-3-quinazolin-2-ylphenyl)-4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)benzamide
CID 90130071
4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzamide
CID 90129985
4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)-N-quinolin-7-ylbenzamide
CID 118466685
N-[4-chloro-3-(1H-pyrrolo[2,3-c]pyridin-7-yl)phenyl]-4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)benzamide
CID 90130248
N-(3-isoquinolin-1-yl-4-methylphenyl)-4-(1-oxothiazetidin-2-yl)benzamide
CID 144621779
3-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxothiazinan-2-yl)benzamide
CID 90130370
N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-2-methylbenzamide
CID 90129976
N-(4-iodo-3-isoquinolin-1-ylphenyl)-1,3-dioxo-2-benzofuran-5-carboxamide
CID 89114220
2-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(3,3-dihydroxy-1,3,4-oxathiazinan-4-yl)benzamide
CID 90118058

Frequently Asked Questions

What is the IUPAC name of 4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-N-(4-fluoro-3-isoquinolin-1-ylphenyl)benzamide?
The IUPAC name of 4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-N-(4-fluoro-3-isoquinolin-1-ylphenyl)benzamide (CID 118463170) is 4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-N-(4-fluoro-3-isoquinolin-1-ylphenyl)benzamide.
What is the SMILES notation for 4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-N-(4-fluoro-3-isoquinolin-1-ylphenyl)benzamide?
The canonical SMILES for 4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-N-(4-fluoro-3-isoquinolin-1-ylphenyl)benzamide is O=C(Nc1ccc(F)c(-c2nccc3ccccc23)c1)c1ccc(N2CCNS2(=O)=O)cc1.
What is the InChIKey of 4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-N-(4-fluoro-3-isoquinolin-1-ylphenyl)benzamide?
The InChIKey is FPTVOCVYSCKFPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN4O3S/c25-22-10-7-18(15-21(22)23-20-4-2-1-3-16(20)11-12-26-23)28-24(30)17-5-8-19(9-6-17)29-14-13-27-33(29,31)32/h1-12,15,27H,13-14H2,(H,28,30).
What are the key properties of 4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-N-(4-fluoro-3-isoquinolin-1-ylphenyl)benzamide?
4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-N-(4-fluoro-3-isoquinolin-1-ylphenyl)benzamide has a molecular weight of 462.51 g/mol, XLogP of 3.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-N-(4-fluoro-3-isoquinolin-1-ylphenyl)benzamide is sourced from PubChem (CID 118463170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).