2-[8-[(6-fluoro-1,3-benzothiazol-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-[3-methylsulfonyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonyl-1,3-thiazole-4-carboxamide

C42H42FN7O7S5 — CID 90000092

IUPAC2-[8-[(6-fluoro-1,3-benzothiazol-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-[3-methylsulfonyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonyl-1,3-thiazole-4-carboxamide
SMILESCS(=O)(=O)c1cc(S(=O)(=O)NC(=O)c2csc(N3CCc4cccc(C(=O)Nc5nc6ccc(F)cc6s5)c4C3)n2)ccc1N[C@H](CCN1CCOCC1)CSc1ccccc1
InChIInChI=1S/C42H42FN7O7S5/c1-61(53,54)38-23-31(11-13-35(38)44-29(15-16-49-18-20-57-21-19-49)25-58-30-7-3-2-4-8-30)62(55,56)48-40(52)36-26-59-42(46-36)50-17-14-27-6-5-9-32(33(27)24-50)39(51)47-41-45-34-12-10-28(43)22-37(34)60-41/h2-13,22-23,26,29,44H,14-21,24-25H2,1H3,(H,48,52)(H,45,47,51)/t29-/m1/s1
InChIKeyHMXIYQTYUOIWJY-GDLZYMKVSA-N
MW936.17 g/mol
LogP6.52
Rot. Bonds15

About 2-[8-[(6-fluoro-1,3-benzothiazol-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-[3-methylsulfonyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonyl-1,3-thiazole-4-carboxamide

2-[8-[(6-fluoro-1,3-benzothiazol-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-[3-methylsulfonyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonyl-1,3-thiazole-4-carboxamide (PubChem CID 90000092) has the molecular formula C42H42FN7O7S5 and a molecular weight of 936.17 g/mol. Its IUPAC name is 2-[8-[(6-fluoro-1,3-benzothiazol-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-[3-methylsulfonyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[8-[(6-fluoro-1,3-benzothiazol-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-[3-methylsulfonyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonyl-1,3-thiazole-4-carboxamide
PubChem CID90000092
Molecular FormulaC42H42FN7O7S5
Molecular Weight936.17 g/mol
Exact Mass935.17
IUPAC Name2-[8-[(6-fluoro-1,3-benzothiazol-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-[3-methylsulfonyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonyl-1,3-thiazole-4-carboxamide
SMILESCS(=O)(=O)c1cc(S(=O)(=O)NC(=O)c2csc(N3CCc4cccc(C(=O)Nc5nc6ccc(F)cc6s5)c4C3)n2)ccc1N[C@H](CCN1CCOCC1)CSc1ccccc1
InChIInChI=1S/C42H42FN7O7S5/c1-61(53,54)38-23-31(11-13-35(38)44-29(15-16-49-18-20-57-21-19-49)25-58-30-7-3-2-4-8-30)62(55,56)48-40(52)36-26-59-42(46-36)50-17-14-27-6-5-9-32(33(27)24-50)39(51)47-41-45-34-12-10-28(43)22-37(34)60-41/h2-13,22-23,26,29,44H,14-21,24-25H2,1H3,(H,48,52)(H,45,47,51)/t29-/m1/s1
InChIKeyHMXIYQTYUOIWJY-GDLZYMKVSA-N
XLogP6.52
TPSA180.00 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500936.17
LogP ≤ 56.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Analyze 2-[8-[(6-fluoro-1,3-benzothiazol-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-[3-methylsulfonyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonyl-1,3-thiazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[8-[(6-fluoro-1,3-benzothiazol-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-[3-methylsulfonyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonyl-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[8-[(6-fluoro-1,3-benzothiazol-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-[3-methylsulfonyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonyl-1,3-thiazole-4-carboxamide (CID 90000092) is 2-[8-[(6-fluoro-1,3-benzothiazol-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-[3-methylsulfonyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[8-[(6-fluoro-1,3-benzothiazol-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-[3-methylsulfonyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[8-[(6-fluoro-1,3-benzothiazol-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-[3-methylsulfonyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonyl-1,3-thiazole-4-carboxamide is CS(=O)(=O)c1cc(S(=O)(=O)NC(=O)c2csc(N3CCc4cccc(C(=O)Nc5nc6ccc(F)cc6s5)c4C3)n2)ccc1N[C@H](CCN1CCOCC1)CSc1ccccc1.
What is the InChIKey of 2-[8-[(6-fluoro-1,3-benzothiazol-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-[3-methylsulfonyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonyl-1,3-thiazole-4-carboxamide?
The InChIKey is HMXIYQTYUOIWJY-GDLZYMKVSA-N. The full InChI is InChI=1S/C42H42FN7O7S5/c1-61(53,54)38-23-31(11-13-35(38)44-29(15-16-49-18-20-57-21-19-49)25-58-30-7-3-2-4-8-30)62(55,56)48-40(52)36-26-59-42(46-36)50-17-14-27-6-5-9-32(33(27)24-50)39(51)47-41-45-34-12-10-28(43)22-37(34)60-41/h2-13,22-23,26,29,44H,14-21,24-25H2,1H3,(H,48,52)(H,45,47,51)/t29-/m1/s1.
What are the key properties of 2-[8-[(6-fluoro-1,3-benzothiazol-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-[3-methylsulfonyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonyl-1,3-thiazole-4-carboxamide?
2-[8-[(6-fluoro-1,3-benzothiazol-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-[3-methylsulfonyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonyl-1,3-thiazole-4-carboxamide has a molecular weight of 936.17 g/mol, XLogP of 6.52, 15 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[(6-fluoro-1,3-benzothiazol-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-[3-methylsulfonyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 90000092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).