(9S)-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide

C23H16F4N6OS — CID 121359305

IUPAC(9S)-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
SMILESO=C(Nc1nc2ccc(F)cc2s1)N1c2nc(-c3cccc(C(F)(F)F)c3)ncc2N2CC[C@H]1C2
InChIInChI=1S/C23H16F4N6OS/c24-14-4-5-16-18(9-14)35-21(29-16)31-22(34)33-15-6-7-32(11-15)17-10-28-19(30-20(17)33)12-2-1-3-13(8-12)23(25,26)27/h1-5,8-10,15H,6-7,11H2,(H,29,31,34)/t15-/m0/s1
InChIKeyZUSQSHFOIJEVCI-HNNXBMFYSA-N
MW500.48 g/mol
LogP5.54
Rot. Bonds2

About (9S)-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide

(9S)-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide (PubChem CID 121359305) has the molecular formula C23H16F4N6OS and a molecular weight of 500.48 g/mol. Its IUPAC name is (9S)-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide.

Molecular Properties

Compound Name(9S)-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
PubChem CID121359305
Molecular FormulaC23H16F4N6OS
Molecular Weight500.48 g/mol
Exact Mass500.10
IUPAC Name(9S)-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
SMILESO=C(Nc1nc2ccc(F)cc2s1)N1c2nc(-c3cccc(C(F)(F)F)c3)ncc2N2CC[C@H]1C2
InChIInChI=1S/C23H16F4N6OS/c24-14-4-5-16-18(9-14)35-21(29-16)31-22(34)33-15-6-7-32(11-15)17-10-28-19(30-20(17)33)12-2-1-3-13(8-12)23(25,26)27/h1-5,8-10,15H,6-7,11H2,(H,29,31,34)/t15-/m0/s1
InChIKeyZUSQSHFOIJEVCI-HNNXBMFYSA-N
XLogP5.54
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.48
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide?
The IUPAC name of (9S)-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide (CID 121359305) is (9S)-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide.
What is the SMILES notation for (9S)-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide?
The canonical SMILES for (9S)-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide is O=C(Nc1nc2ccc(F)cc2s1)N1c2nc(-c3cccc(C(F)(F)F)c3)ncc2N2CC[C@H]1C2.
What is the InChIKey of (9S)-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide?
The InChIKey is ZUSQSHFOIJEVCI-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H16F4N6OS/c24-14-4-5-16-18(9-14)35-21(29-16)31-22(34)33-15-6-7-32(11-15)17-10-28-19(30-20(17)33)12-2-1-3-13(8-12)23(25,26)27/h1-5,8-10,15H,6-7,11H2,(H,29,31,34)/t15-/m0/s1.
What are the key properties of (9S)-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide?
(9S)-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide has a molecular weight of 500.48 g/mol, XLogP of 5.54, 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-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide is sourced from PubChem (CID 121359305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).