2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-N-(1-fluoroethylsulfonyl)-1,3-thiazole-4-carboxamide

C37H36F2N6O5S3 — CID 88858138

IUPAC2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-N-(1-fluoroethylsulfonyl)-1,3-thiazole-4-carboxamide
SMILESCC(F)S(=O)(=O)NC(=O)c1nc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)sc1CCCOc1ccc(C#CCN(C)C)cc1F
InChIInChI=1S/C37H36F2N6O5S3/c1-23(38)53(48,49)43-35(47)33-32(14-8-20-50-30-16-15-24(21-28(30)39)9-7-18-44(2)3)52-37(41-33)45-19-17-25-10-6-11-26(27(25)22-45)34(46)42-36-40-29-12-4-5-13-31(29)51-36/h4-6,10-13,15-16,21,23H,8,14,17-20,22H2,1-3H3,(H,43,47)(H,40,42,46)
InChIKeyUKKHLYFPRYGSGL-UHFFFAOYSA-N
MW778.93 g/mol
LogP6.01
Rot. Bonds12

About 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-N-(1-fluoroethylsulfonyl)-1,3-thiazole-4-carboxamide

2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-N-(1-fluoroethylsulfonyl)-1,3-thiazole-4-carboxamide (PubChem CID 88858138) has the molecular formula C37H36F2N6O5S3 and a molecular weight of 778.93 g/mol. Its IUPAC name is 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-N-(1-fluoroethylsulfonyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-N-(1-fluoroethylsulfonyl)-1,3-thiazole-4-carboxamide
PubChem CID88858138
Molecular FormulaC37H36F2N6O5S3
Molecular Weight778.93 g/mol
Exact Mass778.19
IUPAC Name2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-N-(1-fluoroethylsulfonyl)-1,3-thiazole-4-carboxamide
SMILESCC(F)S(=O)(=O)NC(=O)c1nc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)sc1CCCOc1ccc(C#CCN(C)C)cc1F
InChIInChI=1S/C37H36F2N6O5S3/c1-23(38)53(48,49)43-35(47)33-32(14-8-20-50-30-16-15-24(21-28(30)39)9-7-18-44(2)3)52-37(41-33)45-19-17-25-10-6-11-26(27(25)22-45)34(46)42-36-40-29-12-4-5-13-31(29)51-36/h4-6,10-13,15-16,21,23H,8,14,17-20,22H2,1-3H3,(H,43,47)(H,40,42,46)
InChIKeyUKKHLYFPRYGSGL-UHFFFAOYSA-N
XLogP6.01
TPSA133.83 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500778.93
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-N-(1-fluoroethylsulfonyl)-1,3-thiazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-N-(1-fluoroethylsulfonyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-N-(1-fluoroethylsulfonyl)-1,3-thiazole-4-carboxamide (CID 88858138) is 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-N-(1-fluoroethylsulfonyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-N-(1-fluoroethylsulfonyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-N-(1-fluoroethylsulfonyl)-1,3-thiazole-4-carboxamide is CC(F)S(=O)(=O)NC(=O)c1nc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)sc1CCCOc1ccc(C#CCN(C)C)cc1F.
What is the InChIKey of 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-N-(1-fluoroethylsulfonyl)-1,3-thiazole-4-carboxamide?
The InChIKey is UKKHLYFPRYGSGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36F2N6O5S3/c1-23(38)53(48,49)43-35(47)33-32(14-8-20-50-30-16-15-24(21-28(30)39)9-7-18-44(2)3)52-37(41-33)45-19-17-25-10-6-11-26(27(25)22-45)34(46)42-36-40-29-12-4-5-13-31(29)51-36/h4-6,10-13,15-16,21,23H,8,14,17-20,22H2,1-3H3,(H,43,47)(H,40,42,46).
What are the key properties of 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-N-(1-fluoroethylsulfonyl)-1,3-thiazole-4-carboxamide?
2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-N-(1-fluoroethylsulfonyl)-1,3-thiazole-4-carboxamide has a molecular weight of 778.93 g/mol, XLogP of 6.01, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-N-(1-fluoroethylsulfonyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 88858138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).