N-(1,3-benzothiazol-2-yl)-2-[6-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide

C44H42F3N7O7S4 — CID 73295910

IUPACN-(1,3-benzothiazol-2-yl)-2-[6-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide
SMILESO=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1cccc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)n1
InChIInChI=1S/C44H42F3N7O7S4/c45-44(46,47)64(57,58)39-26-32(16-17-36(39)48-30(19-20-53-22-24-61-25-23-53)28-62-31-9-2-1-3-10-31)65(59,60)52-42(56)37-13-7-15-40(49-37)54-21-18-29-8-6-11-33(34(29)27-54)41(55)51-43-50-35-12-4-5-14-38(35)63-43/h1-17,26,30,48H,18-25,27-28H2,(H,52,56)(H,50,51,55)/t30-/m1/s1
InChIKeyLLSABECPEGJPFM-SSEXGKCCSA-N
MW966.12 g/mol
LogP7.21
Rot. Bonds15

About N-(1,3-benzothiazol-2-yl)-2-[6-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide

N-(1,3-benzothiazol-2-yl)-2-[6-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide (PubChem CID 73295910) has the molecular formula C44H42F3N7O7S4 and a molecular weight of 966.12 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-[6-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-2-[6-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide
PubChem CID73295910
Molecular FormulaC44H42F3N7O7S4
Molecular Weight966.12 g/mol
Exact Mass965.20
IUPAC NameN-(1,3-benzothiazol-2-yl)-2-[6-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide
SMILESO=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1cccc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)n1
InChIInChI=1S/C44H42F3N7O7S4/c45-44(46,47)64(57,58)39-26-32(16-17-36(39)48-30(19-20-53-22-24-61-25-23-53)28-62-31-9-2-1-3-10-31)65(59,60)52-42(56)37-13-7-15-40(49-37)54-21-18-29-8-6-11-33(34(29)27-54)41(55)51-43-50-35-12-4-5-14-38(35)63-43/h1-17,26,30,48H,18-25,27-28H2,(H,52,56)(H,50,51,55)/t30-/m1/s1
InChIKeyLLSABECPEGJPFM-SSEXGKCCSA-N
XLogP7.21
TPSA180.00 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500966.12
LogP ≤ 57.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze N-(1,3-benzothiazol-2-yl)-2-[6-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[6-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[6-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide (CID 73295910) is N-(1,3-benzothiazol-2-yl)-2-[6-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-[6-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-[6-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide is O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1cccc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)n1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-[6-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide?
The InChIKey is LLSABECPEGJPFM-SSEXGKCCSA-N. The full InChI is InChI=1S/C44H42F3N7O7S4/c45-44(46,47)64(57,58)39-26-32(16-17-36(39)48-30(19-20-53-22-24-61-25-23-53)28-62-31-9-2-1-3-10-31)65(59,60)52-42(56)37-13-7-15-40(49-37)54-21-18-29-8-6-11-33(34(29)27-54)41(55)51-43-50-35-12-4-5-14-38(35)63-43/h1-17,26,30,48H,18-25,27-28H2,(H,52,56)(H,50,51,55)/t30-/m1/s1.
What are the key properties of N-(1,3-benzothiazol-2-yl)-2-[6-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide?
N-(1,3-benzothiazol-2-yl)-2-[6-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide has a molecular weight of 966.12 g/mol, XLogP of 7.21, 15 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-2-[6-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide is sourced from PubChem (CID 73295910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).