3-fluoro-5-[[6-(3-methyl-1,2-oxazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]-N-(4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridin-2-yl)benzamide

C27H22FN5O3S — CID 164572499

IUPAC3-fluoro-5-[[6-(3-methyl-1,2-oxazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]-N-(4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridin-2-yl)benzamide
SMILESCc1nocc1-c1ccc2c(=O)n(Cc3cc(F)cc(C(=O)Nc4nc5c(s4)CCNC5)c3)ccc2c1
InChIInChI=1S/C27H22FN5O3S/c1-15-22(14-36-32-15)17-2-3-21-18(10-17)5-7-33(26(21)35)13-16-8-19(11-20(28)9-16)25(34)31-27-30-23-12-29-6-4-24(23)37-27/h2-3,5,7-11,14,29H,4,6,12-13H2,1H3,(H,30,31,34)
InChIKeyLVJFIVAOXLGGQJ-UHFFFAOYSA-N
MW515.57 g/mol
LogP4.51
Rot. Bonds5

About 3-fluoro-5-[[6-(3-methyl-1,2-oxazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]-N-(4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridin-2-yl)benzamide

3-fluoro-5-[[6-(3-methyl-1,2-oxazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]-N-(4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridin-2-yl)benzamide (PubChem CID 164572499) has the molecular formula C27H22FN5O3S and a molecular weight of 515.57 g/mol. Its IUPAC name is 3-fluoro-5-[[6-(3-methyl-1,2-oxazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]-N-(4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridin-2-yl)benzamide.

Molecular Properties

Compound Name3-fluoro-5-[[6-(3-methyl-1,2-oxazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]-N-(4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridin-2-yl)benzamide
PubChem CID164572499
Molecular FormulaC27H22FN5O3S
Molecular Weight515.57 g/mol
Exact Mass515.14
IUPAC Name3-fluoro-5-[[6-(3-methyl-1,2-oxazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]-N-(4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridin-2-yl)benzamide
SMILESCc1nocc1-c1ccc2c(=O)n(Cc3cc(F)cc(C(=O)Nc4nc5c(s4)CCNC5)c3)ccc2c1
InChIInChI=1S/C27H22FN5O3S/c1-15-22(14-36-32-15)17-2-3-21-18(10-17)5-7-33(26(21)35)13-16-8-19(11-20(28)9-16)25(34)31-27-30-23-12-29-6-4-24(23)37-27/h2-3,5,7-11,14,29H,4,6,12-13H2,1H3,(H,30,31,34)
InChIKeyLVJFIVAOXLGGQJ-UHFFFAOYSA-N
XLogP4.51
TPSA102.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.57
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-fluoro-5-[[6-(3-methyl-1,2-oxazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]-N-(4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridin-2-yl)benzamide with MolForge

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Related Compounds

3-[[6-(2-methylpyrazol-3-yl)-1-oxoisoquinolin-2-yl]methyl]-N-(4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridin-2-yl)benzamide
CID 164572141
N-methyl-3-[[3-(3-methyl-1,2-oxazol-4-yl)-8-oxo-1,7-naphthyridin-7-yl]methyl]benzamide
CID 164572203
N-(2-fluoro-4-pyridinyl)-3-[[6-(5-methyl-1H-pyrazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]benzamide
CID 167403795
3-[[6-(5-methyl-1H-pyrazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]-N-[3-(trifluoromethoxy)phenyl]benzamide
CID 164572597
2,4-dioxo-3-propyl-N-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)-1H-quinazoline-7-carboxamide
CID 138106852
3-fluoro-5-[[6-(5-methyl-1H-pyrazol-4-yl)-1-oxo-2,7-naphthyridin-2-yl]methyl]-N-(oxan-4-yl)benzamide
CID 164572100
2,6-difluoro-3-methyl-N-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide
CID 82799082
N-cyclopropyl-4-methyl-3-[2-[(6-methyl-3-pyridinyl)methyl]-1-oxoisoquinolin-6-yl]benzamide
CID 67990496
N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
CID 138041534
2,5-dimethyl-N-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)pyrazole-3-carboxamide
CID 66128632
1-[(3-fluorophenyl)methyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-2-oxopyridine-3-carboxamide
CID 7597651
3-[[1-oxo-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]isoquinolin-2-yl]methyl]-N-(4-sulfamoylphenyl)benzamide
CID 167162428

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[[6-(3-methyl-1,2-oxazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]-N-(4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridin-2-yl)benzamide?
The IUPAC name of 3-fluoro-5-[[6-(3-methyl-1,2-oxazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]-N-(4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridin-2-yl)benzamide (CID 164572499) is 3-fluoro-5-[[6-(3-methyl-1,2-oxazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]-N-(4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridin-2-yl)benzamide.
What is the SMILES notation for 3-fluoro-5-[[6-(3-methyl-1,2-oxazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]-N-(4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridin-2-yl)benzamide?
The canonical SMILES for 3-fluoro-5-[[6-(3-methyl-1,2-oxazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]-N-(4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridin-2-yl)benzamide is Cc1nocc1-c1ccc2c(=O)n(Cc3cc(F)cc(C(=O)Nc4nc5c(s4)CCNC5)c3)ccc2c1.
What is the InChIKey of 3-fluoro-5-[[6-(3-methyl-1,2-oxazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]-N-(4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridin-2-yl)benzamide?
The InChIKey is LVJFIVAOXLGGQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN5O3S/c1-15-22(14-36-32-15)17-2-3-21-18(10-17)5-7-33(26(21)35)13-16-8-19(11-20(28)9-16)25(34)31-27-30-23-12-29-6-4-24(23)37-27/h2-3,5,7-11,14,29H,4,6,12-13H2,1H3,(H,30,31,34).
What are the key properties of 3-fluoro-5-[[6-(3-methyl-1,2-oxazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]-N-(4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridin-2-yl)benzamide?
3-fluoro-5-[[6-(3-methyl-1,2-oxazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]-N-(4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridin-2-yl)benzamide has a molecular weight of 515.57 g/mol, XLogP of 4.51, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[[6-(3-methyl-1,2-oxazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]-N-(4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridin-2-yl)benzamide is sourced from PubChem (CID 164572499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).