(9S)-N-(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

C24H18F3N5OS — CID 118969031

IUPAC(9S)-N-(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(Nc1nc2ccccc2s1)N1c2nc(-c3cccc(C(F)(F)F)c3)ccc2N2CC[C@H]1C2
InChIInChI=1S/C24H18F3N5OS/c25-24(26,27)15-5-3-4-14(12-15)17-8-9-19-21(28-17)32(16-10-11-31(19)13-16)23(33)30-22-29-18-6-1-2-7-20(18)34-22/h1-9,12,16H,10-11,13H2,(H,29,30,33)/t16-/m0/s1
InChIKeyHWFTWIZRZDFFHT-INIZCTEOSA-N
MW481.50 g/mol
LogP6.01
Rot. Bonds2

About (9S)-N-(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-(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 118969031) has the molecular formula C24H18F3N5OS and a molecular weight of 481.50 g/mol. Its IUPAC name is (9S)-N-(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-(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 CID118969031
Molecular FormulaC24H18F3N5OS
Molecular Weight481.50 g/mol
Exact Mass481.12
IUPAC Name(9S)-N-(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(Nc1nc2ccccc2s1)N1c2nc(-c3cccc(C(F)(F)F)c3)ccc2N2CC[C@H]1C2
InChIInChI=1S/C24H18F3N5OS/c25-24(26,27)15-5-3-4-14(12-15)17-8-9-19-21(28-17)32(16-10-11-31(19)13-16)23(33)30-22-29-18-6-1-2-7-20(18)34-22/h1-9,12,16H,10-11,13H2,(H,29,30,33)/t16-/m0/s1
InChIKeyHWFTWIZRZDFFHT-INIZCTEOSA-N
XLogP6.01
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.50
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (9S)-N-(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9S)-N-(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-(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 118969031) is (9S)-N-(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-(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-(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(Nc1nc2ccccc2s1)N1c2nc(-c3cccc(C(F)(F)F)c3)ccc2N2CC[C@H]1C2.
What is the InChIKey of (9S)-N-(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 HWFTWIZRZDFFHT-INIZCTEOSA-N. The full InChI is InChI=1S/C24H18F3N5OS/c25-24(26,27)15-5-3-4-14(12-15)17-8-9-19-21(28-17)32(16-10-11-31(19)13-16)23(33)30-22-29-18-6-1-2-7-20(18)34-22/h1-9,12,16H,10-11,13H2,(H,29,30,33)/t16-/m0/s1.
What are the key properties of (9S)-N-(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-(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 481.50 g/mol, XLogP of 6.01, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-N-(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 118969031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).