6-fluoro-1,3-benzothiazol-2-amine;(9S)-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-(6-methyl-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(6-methyl-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene

C45H40F2N12OS2 — CID 159764439

About 6-fluoro-1,3-benzothiazol-2-amine;(9S)-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-(6-methyl-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(6-methyl-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene

6-fluoro-1,3-benzothiazol-2-amine;(9S)-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-(6-methyl-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(6-methyl-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene (PubChem CID 159764439) has the molecular formula C45H40F2N12OS2 and a molecular weight of 867.03 g/mol. Its IUPAC name is 6-fluoro-1,3-benzothiazol-2-amine;(9S)-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-(6-methyl-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(6-methyl-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene.

Molecular Properties

• Compound Name: 6-fluoro-1,3-benzothiazol-2-amine;(9S)-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-(6-methyl-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(6-methyl-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
• PubChem CID: 159764439
• Molecular Formula: C45H40F2N12OS2
• Molecular Weight: 867.03 g/mol
• Exact Mass: 866.29
• IUPAC Name: 6-fluoro-1,3-benzothiazol-2-amine;(9S)-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-(6-methyl-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(6-methyl-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
• SMILES: Cc1ccc(-c2ccc3c(n2)N(C(=O)Nc2nc4ccc(F)cc4s2)[C@H]2CCN3C2)cn1.Cc1ccc(-c2ccc3c(n2)N[C@H]2CCN3C2)cn1.Nc1nc2ccc(F)cc2s1
• InChI: InChI=1S/C23H19FN6OS.C15H16N4.C7H5FN2S/c1-13-2-3-14(11-25-13)17-6-7-19-21(26-17)30(16-8-9-29(19)12-16)23(31)28-22-27-18-5-4-15(24)10-20(18)32-22;1-10-2-3-11(8-16-10)13-4-5-14-15(18-13)17-12-6-7-19(14)9-12;8-4-1-2-5-6(3-4)11-7(9)10-5/h2-7,10-11,16H,8-9,12H2,1H3,(H,27,28,31);2-5,8,12H,6-7,9H2,1H3,(H,17,18);1-3H,(H2,9,10)/t16-;12-;/m00./s1
• InChIKey: NFHWSSVJKOWOEK-DLCSEWCFSA-N
• XLogP: 9.31
• TPSA: 154.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 3
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	867.03
LogP ≤ 5	9.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-1,3-benzothiazol-2-amine;(9S)-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-(6-methyl-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(6-methyl-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene?

The IUPAC name of 6-fluoro-1,3-benzothiazol-2-amine;(9S)-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-(6-methyl-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(6-methyl-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene (CID 159764439) is 6-fluoro-1,3-benzothiazol-2-amine;(9S)-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-(6-methyl-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(6-methyl-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene.

What is the SMILES notation for 6-fluoro-1,3-benzothiazol-2-amine;(9S)-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-(6-methyl-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(6-methyl-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene?

The canonical SMILES for 6-fluoro-1,3-benzothiazol-2-amine;(9S)-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-(6-methyl-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(6-methyl-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene is Cc1ccc(-c2ccc3c(n2)N(C(=O)Nc2nc4ccc(F)cc4s2)[C@H]2CCN3C2)cn1.Cc1ccc(-c2ccc3c(n2)N[C@H]2CCN3C2)cn1.Nc1nc2ccc(F)cc2s1.

What is the InChIKey of 6-fluoro-1,3-benzothiazol-2-amine;(9S)-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-(6-methyl-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(6-methyl-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene?

The InChIKey is NFHWSSVJKOWOEK-DLCSEWCFSA-N. The full InChI is InChI=1S/C23H19FN6OS.C15H16N4.C7H5FN2S/c1-13-2-3-14(11-25-13)17-6-7-19-21(26-17)30(16-8-9-29(19)12-16)23(31)28-22-27-18-5-4-15(24)10-20(18)32-22;1-10-2-3-11(8-16-10)13-4-5-14-15(18-13)17-12-6-7-19(14)9-12;8-4-1-2-5-6(3-4)11-7(9)10-5/h2-7,10-11,16H,8-9,12H2,1H3,(H,27,28,31);2-5,8,12H,6-7,9H2,1H3,(H,17,18);1-3H,(H2,9,10)/t16-;12-;/m00./s1.

What are the key properties of 6-fluoro-1,3-benzothiazol-2-amine;(9S)-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-(6-methyl-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(6-methyl-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene?

6-fluoro-1,3-benzothiazol-2-amine;(9S)-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-(6-methyl-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(6-methyl-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene has a molecular weight of 867.03 g/mol, XLogP of 9.31, 3 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 6-fluoro-1,3-benzothiazol-2-amine;(9S)-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-(6-methyl-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(6-methyl-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene is sourced from PubChem (CID 159764439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).