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

C24H17F4N5OS — CID 121359728

IUPAC(9S)-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESO=C(Nc1nc2ccc(F)cc2s1)N1c2nc(-c3cccc(C(F)(F)F)c3)ccc2N2CC[C@H]1C2
InChIInChI=1S/C24H17F4N5OS/c25-15-4-5-18-20(11-15)35-22(30-18)31-23(34)33-16-8-9-32(12-16)19-7-6-17(29-21(19)33)13-2-1-3-14(10-13)24(26,27)28/h1-7,10-11,16H,8-9,12H2,(H,30,31,34)/t16-/m0/s1
InChIKeyABQRWIFWSTVELD-INIZCTEOSA-N
MW499.49 g/mol
LogP6.15
Rot. Bonds2

About (9S)-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-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-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 121359728) has the molecular formula C24H17F4N5OS and a molecular weight of 499.49 g/mol. Its IUPAC name is (9S)-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-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-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
PubChem CID121359728
Molecular FormulaC24H17F4N5OS
Molecular Weight499.49 g/mol
Exact Mass499.11
IUPAC Name(9S)-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESO=C(Nc1nc2ccc(F)cc2s1)N1c2nc(-c3cccc(C(F)(F)F)c3)ccc2N2CC[C@H]1C2
InChIInChI=1S/C24H17F4N5OS/c25-15-4-5-18-20(11-15)35-22(30-18)31-23(34)33-16-8-9-32(12-16)19-7-6-17(29-21(19)33)13-2-1-3-14(10-13)24(26,27)28/h1-7,10-11,16H,8-9,12H2,(H,30,31,34)/t16-/m0/s1
InChIKeyABQRWIFWSTVELD-INIZCTEOSA-N
XLogP6.15
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.49
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (9S)-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-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-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 121359728) is (9S)-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-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-[3-(trifluoromethyl)phenyl]-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-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is O=C(Nc1nc2ccc(F)cc2s1)N1c2nc(-c3cccc(C(F)(F)F)c3)ccc2N2CC[C@H]1C2.
What is the InChIKey of (9S)-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The InChIKey is ABQRWIFWSTVELD-INIZCTEOSA-N. The full InChI is InChI=1S/C24H17F4N5OS/c25-15-4-5-18-20(11-15)35-22(30-18)31-23(34)33-16-8-9-32(12-16)19-7-6-17(29-21(19)33)13-2-1-3-14(10-13)24(26,27)28/h1-7,10-11,16H,8-9,12H2,(H,30,31,34)/t16-/m0/s1.
What are the key properties of (9S)-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-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-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide has a molecular weight of 499.49 g/mol, XLogP of 6.15, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 121359728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).