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 140938842

IUPACN-(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)ncc2N2CCC1C2
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)
InChIKeyZUSQSHFOIJEVCI-UHFFFAOYSA-N
MW500.48 g/mol
LogP5.54
Rot. Bonds2

About 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

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 140938842) has the molecular formula C23H16F4N6OS and a molecular weight of 500.48 g/mol. Its IUPAC name is 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 NameN-(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 CID140938842
Molecular FormulaC23H16F4N6OS
Molecular Weight500.48 g/mol
Exact Mass500.10
IUPAC NameN-(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)ncc2N2CCC1C2
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)
InChIKeyZUSQSHFOIJEVCI-UHFFFAOYSA-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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Related Compounds

N-((6S,9R)-6-(2,3-difluorophenyl)-3-(thiazol-2-yl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl)-4-(2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
CID 11721278
US11058688, Example 93
CID 139530491
Rel-3-(1,3-benzothiazol-2-YL)-1-[(5R,8S)-2-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-5,8-epiminocyclohepta[D]pyrimidin-10-YL]-1-propanone
CID 110196793
US11058688, Example 92
CID 139530447
US10807988, Example SC_3177
CID 130201515
8-[1-(1,3-Benzothiazol-5-yl)ethyl]-3-pyrimidin-5-yl-1,3,8-triazaspiro[4.5]decan-2-one
CID 146415044
US9814704, Example 99
CID 66779921
1-{6H,7H,8H,9H,10H-Azepino[2,1-H]purin-4-YL}-N-(1,3-benzothiazol-2-YL)piperidine-4-carboxamide
CID 20912437
3-(1,3-benzothiazol-2-yl)-1-[(1R,9S)-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]propan-1-one
CID 110196716
(2R)-2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)-4-[3-(trifluoromethyl)pyridin-2-yl]piperazine-1-carboxamide
CID 10094501
1-Ethyl-3-[6-fluoro-5-(2-piperazin-1-ylpyrimidin-5-yl)-1,3-benzothiazol-2-yl]urea
CID 42634215
1-Ethyl-3-[6-fluoro-5-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea
CID 42634548

Frequently Asked Questions

What is the IUPAC name of 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 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 140938842) is 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 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 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)ncc2N2CCC1C2.
What is the InChIKey of 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-UHFFFAOYSA-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).
What are the key properties of 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?
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 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 140938842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).