5,7-difluoro-N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide

C19H14F2N4OS2 — CID 167980781

IUPAC5,7-difluoro-N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCc1nc2ccc3nc(NC(=O)N4CCc5c(F)cc(F)cc5C4)sc3c2s1
InChIInChI=1S/C19H14F2N4OS2/c1-9-22-14-2-3-15-17(16(14)27-9)28-18(23-15)24-19(26)25-5-4-12-10(8-25)6-11(20)7-13(12)21/h2-3,6-7H,4-5,8H2,1H3,(H,23,24,26)
InChIKeyXXQXJQVEBQSMJG-UHFFFAOYSA-N
MW416.48 g/mol
LogP5.08
Rot. Bonds1

About 5,7-difluoro-N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide

5,7-difluoro-N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 167980781) has the molecular formula C19H14F2N4OS2 and a molecular weight of 416.48 g/mol. Its IUPAC name is 5,7-difluoro-N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name5,7-difluoro-N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID167980781
Molecular FormulaC19H14F2N4OS2
Molecular Weight416.48 g/mol
Exact Mass416.06
IUPAC Name5,7-difluoro-N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCc1nc2ccc3nc(NC(=O)N4CCc5c(F)cc(F)cc5C4)sc3c2s1
InChIInChI=1S/C19H14F2N4OS2/c1-9-22-14-2-3-15-17(16(14)27-9)28-18(23-15)24-19(26)25-5-4-12-10(8-25)6-11(20)7-13(12)21/h2-3,6-7H,4-5,8H2,1H3,(H,23,24,26)
InChIKeyXXQXJQVEBQSMJG-UHFFFAOYSA-N
XLogP5.08
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.48
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5,7-difluoro-N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide with MolForge

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Related Compounds

5-acetamido-N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 167870403
5,7-difluoro-N-[2-methyl-3-(2-methylimidazol-1-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 71915637
6-chloro-1-methyl-N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 167883573
1-(5,7-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone
CID 126790269
N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)adamantane-1-carboxamide
CID 3606577
7-(5,7-difluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-methyl-1H-pyrido[2,3-d]pyrimidine-2,4-dione
CID 154840042
N-(4,5-dimethyl-1,3-thiazol-2-yl)-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 48777985
1,5-dimethyl-N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)pyrazole-3-carboxamide
CID 16952089
5-[3-(5,7-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one
CID 136515602
2-acetamido-N-(4-fluorophenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxamide
CID 90480656
4-fluoro-N-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)benzamide
CID 3426312
7-methoxy-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 56819733

Frequently Asked Questions

What is the IUPAC name of 5,7-difluoro-N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of 5,7-difluoro-N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 167980781) is 5,7-difluoro-N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for 5,7-difluoro-N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for 5,7-difluoro-N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is Cc1nc2ccc3nc(NC(=O)N4CCc5c(F)cc(F)cc5C4)sc3c2s1.
What is the InChIKey of 5,7-difluoro-N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is XXQXJQVEBQSMJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F2N4OS2/c1-9-22-14-2-3-15-17(16(14)27-9)28-18(23-15)24-19(26)25-5-4-12-10(8-25)6-11(20)7-13(12)21/h2-3,6-7H,4-5,8H2,1H3,(H,23,24,26).
What are the key properties of 5,7-difluoro-N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
5,7-difluoro-N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 416.48 g/mol, XLogP of 5.08, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-difluoro-N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 167980781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).