3-(1,3-benzothiazol-2-yl)-1-[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]propan-1-one

C25H21FN4OS — CID 110196793

IUPAC3-(1,3-benzothiazol-2-yl)-1-[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]propan-1-one
SMILESO=C(CCc1nc2ccccc2s1)N1[C@H]2CC[C@@H]1c1cnc(-c3ccc(F)cc3)nc1C2
InChIInChI=1S/C25H21FN4OS/c26-16-7-5-15(6-8-16)25-27-14-18-20(29-25)13-17-9-10-21(18)30(17)24(31)12-11-23-28-19-3-1-2-4-22(19)32-23/h1-8,14,17,21H,9-13H2/t17-,21+/m0/s1
InChIKeyMVDKKIQLMFIQOW-LAUBAEHRSA-N
MW444.54 g/mol
LogP5.11
Rot. Bonds4

About 3-(1,3-benzothiazol-2-yl)-1-[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]propan-1-one

3-(1,3-benzothiazol-2-yl)-1-[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]propan-1-one (PubChem CID 110196793) has the molecular formula C25H21FN4OS and a molecular weight of 444.54 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-1-[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]propan-1-one.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-1-[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]propan-1-one
PubChem CID110196793
Molecular FormulaC25H21FN4OS
Molecular Weight444.54 g/mol
Exact Mass444.14
IUPAC Name3-(1,3-benzothiazol-2-yl)-1-[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]propan-1-one
SMILESO=C(CCc1nc2ccccc2s1)N1[C@H]2CC[C@@H]1c1cnc(-c3ccc(F)cc3)nc1C2
InChIInChI=1S/C25H21FN4OS/c26-16-7-5-15(6-8-16)25-27-14-18-20(29-25)13-17-9-10-21(18)30(17)24(31)12-11-23-28-19-3-1-2-4-22(19)32-23/h1-8,14,17,21H,9-13H2/t17-,21+/m0/s1
InChIKeyMVDKKIQLMFIQOW-LAUBAEHRSA-N
XLogP5.11
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.54
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-(1,3-benzothiazol-2-yl)-1-[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-1-[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]propan-1-one?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-1-[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]propan-1-one (CID 110196793) is 3-(1,3-benzothiazol-2-yl)-1-[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]propan-1-one.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-1-[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]propan-1-one?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-1-[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]propan-1-one is O=C(CCc1nc2ccccc2s1)N1[C@H]2CC[C@@H]1c1cnc(-c3ccc(F)cc3)nc1C2.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-1-[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]propan-1-one?
The InChIKey is MVDKKIQLMFIQOW-LAUBAEHRSA-N. The full InChI is InChI=1S/C25H21FN4OS/c26-16-7-5-15(6-8-16)25-27-14-18-20(29-25)13-17-9-10-21(18)30(17)24(31)12-11-23-28-19-3-1-2-4-22(19)32-23/h1-8,14,17,21H,9-13H2/t17-,21+/m0/s1.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-1-[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]propan-1-one?
3-(1,3-benzothiazol-2-yl)-1-[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]propan-1-one has a molecular weight of 444.54 g/mol, XLogP of 5.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-1-[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]propan-1-one is sourced from PubChem (CID 110196793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).