N-(6-fluoro-1,3-benzothiazol-2-yl)-2-[4-[2-[3-fluoro-4-[[(2S)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylacetyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-8-carboxamide

C42H40F2N6O5S4 — CID 159592594

About N-(6-fluoro-1,3-benzothiazol-2-yl)-2-[4-[2-[3-fluoro-4-[[(2S)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylacetyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-8-carboxamide

N-(6-fluoro-1,3-benzothiazol-2-yl)-2-[4-[2-[3-fluoro-4-[[(2S)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylacetyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-8-carboxamide (PubChem CID 159592594) has the molecular formula C42H40F2N6O5S4 and a molecular weight of 875.08 g/mol. Its IUPAC name is N-(6-fluoro-1,3-benzothiazol-2-yl)-2-[4-[2-[3-fluoro-4-[[(2S)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylacetyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-8-carboxamide.

Molecular Properties

• Compound Name: N-(6-fluoro-1,3-benzothiazol-2-yl)-2-[4-[2-[3-fluoro-4-[[(2S)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylacetyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-8-carboxamide
• PubChem CID: 159592594
• Molecular Formula: C42H40F2N6O5S4
• Molecular Weight: 875.08 g/mol
• Exact Mass: 874.19
• IUPAC Name: N-(6-fluoro-1,3-benzothiazol-2-yl)-2-[4-[2-[3-fluoro-4-[[(2S)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylacetyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-8-carboxamide
• SMILES: O=C(CS(=O)(=O)c1ccc(N[C@@H](CCN2CCOCC2)CSc2ccccc2)c(F)c1)c1csc(N2CCc3cccc(C(=O)Nc4nc5ccc(F)cc5s4)c3C2)n1
• InChI: InChI=1S/C42H40F2N6O5S4/c43-28-9-11-36-39(21-28)58-41(46-36)48-40(52)32-8-4-5-27-13-16-50(23-33(27)32)42-47-37(25-57-42)38(51)26-59(53,54)31-10-12-35(34(44)22-31)45-29(14-15-49-17-19-55-20-18-49)24-56-30-6-2-1-3-7-30/h1-12,21-22,25,29,45H,13-20,23-24,26H2,(H,46,48,52)/t29-/m0/s1
• InChIKey: MKKUUSDHJLFHOS-LJAQVGFWSA-N
• XLogP: 7.80
• TPSA: 133.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	875.08
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of N-(6-fluoro-1,3-benzothiazol-2-yl)-2-[4-[2-[3-fluoro-4-[[(2S)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylacetyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-8-carboxamide?

The IUPAC name of N-(6-fluoro-1,3-benzothiazol-2-yl)-2-[4-[2-[3-fluoro-4-[[(2S)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylacetyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-8-carboxamide (CID 159592594) is N-(6-fluoro-1,3-benzothiazol-2-yl)-2-[4-[2-[3-fluoro-4-[[(2S)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylacetyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-8-carboxamide.

What is the SMILES notation for N-(6-fluoro-1,3-benzothiazol-2-yl)-2-[4-[2-[3-fluoro-4-[[(2S)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylacetyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-8-carboxamide?

The canonical SMILES for N-(6-fluoro-1,3-benzothiazol-2-yl)-2-[4-[2-[3-fluoro-4-[[(2S)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylacetyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-8-carboxamide is O=C(CS(=O)(=O)c1ccc(N[C@@H](CCN2CCOCC2)CSc2ccccc2)c(F)c1)c1csc(N2CCc3cccc(C(=O)Nc4nc5ccc(F)cc5s4)c3C2)n1.

What is the InChIKey of N-(6-fluoro-1,3-benzothiazol-2-yl)-2-[4-[2-[3-fluoro-4-[[(2S)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylacetyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-8-carboxamide?

The InChIKey is MKKUUSDHJLFHOS-LJAQVGFWSA-N. The full InChI is InChI=1S/C42H40F2N6O5S4/c43-28-9-11-36-39(21-28)58-41(46-36)48-40(52)32-8-4-5-27-13-16-50(23-33(27)32)42-47-37(25-57-42)38(51)26-59(53,54)31-10-12-35(34(44)22-31)45-29(14-15-49-17-19-55-20-18-49)24-56-30-6-2-1-3-7-30/h1-12,21-22,25,29,45H,13-20,23-24,26H2,(H,46,48,52)/t29-/m0/s1.

What are the key properties of N-(6-fluoro-1,3-benzothiazol-2-yl)-2-[4-[2-[3-fluoro-4-[[(2S)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylacetyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-8-carboxamide?

N-(6-fluoro-1,3-benzothiazol-2-yl)-2-[4-[2-[3-fluoro-4-[[(2S)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylacetyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-8-carboxamide has a molecular weight of 875.08 g/mol, XLogP of 7.80, 15 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-fluoro-1,3-benzothiazol-2-yl)-2-[4-[2-[3-fluoro-4-[[(2S)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylacetyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-8-carboxamide is sourced from PubChem (CID 159592594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).