(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

C23H19FN6OS — CID 118106949

IUPAC(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
SMILESCc1ccc(-c2ccc3c(n2)N(C(=O)Nc2nc4ccc(F)cc4s2)[C@H]2CCN3C2)cn1
InChIInChI=1S/C23H19FN6OS/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/h2-7,10-11,16H,8-9,12H2,1H3,(H,27,28,31)/t16-/m0/s1
InChIKeyHVBVYEHGASMOPM-INIZCTEOSA-N
MW446.51 g/mol
LogP4.83
Rot. Bonds2

About (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)-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 (PubChem CID 118106949) has the molecular formula C23H19FN6OS and a molecular weight of 446.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID118106949
Molecular FormulaC23H19FN6OS
Molecular Weight446.51 g/mol
Exact Mass446.13
IUPAC Name(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
SMILESCc1ccc(-c2ccc3c(n2)N(C(=O)Nc2nc4ccc(F)cc4s2)[C@H]2CCN3C2)cn1
InChIInChI=1S/C23H19FN6OS/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/h2-7,10-11,16H,8-9,12H2,1H3,(H,27,28,31)/t16-/m0/s1
InChIKeyHVBVYEHGASMOPM-INIZCTEOSA-N
XLogP4.83
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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 (CID 118106949) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc(-c2ccc3c(n2)N(C(=O)Nc2nc4ccc(F)cc4s2)[C@H]2CCN3C2)cn1.
What is the InChIKey of (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?
The InChIKey is HVBVYEHGASMOPM-INIZCTEOSA-N. The full InChI is InChI=1S/C23H19FN6OS/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/h2-7,10-11,16H,8-9,12H2,1H3,(H,27,28,31)/t16-/m0/s1.
What are the key properties of (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)-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 has a molecular weight of 446.51 g/mol, XLogP of 4.83, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 118106949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).