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

C25H22N4OS — CID 110196716

IUPAC3-(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
SMILESO=C(CCc1nc2ccccc2s1)N1[C@H]2CC[C@@H]1c1cnc(-c3ccccc3)nc1C2
InChIInChI=1S/C25H22N4OS/c30-24(13-12-23-27-19-8-4-5-9-22(19)31-23)29-17-10-11-21(29)18-15-26-25(28-20(18)14-17)16-6-2-1-3-7-16/h1-9,15,17,21H,10-14H2/t17-,21+/m0/s1
InChIKeyHSRLYJOMVCWQRC-LAUBAEHRSA-N
MW426.55 g/mol
LogP4.97
Rot. Bonds4

About 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

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 (PubChem CID 110196716) has the molecular formula C25H22N4OS and a molecular weight of 426.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID110196716
Molecular FormulaC25H22N4OS
Molecular Weight426.55 g/mol
Exact Mass426.15
IUPAC Name3-(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
SMILESO=C(CCc1nc2ccccc2s1)N1[C@H]2CC[C@@H]1c1cnc(-c3ccccc3)nc1C2
InChIInChI=1S/C25H22N4OS/c30-24(13-12-23-27-19-8-4-5-9-22(19)31-23)29-17-10-11-21(29)18-15-26-25(28-20(18)14-17)16-6-2-1-3-7-16/h1-9,15,17,21H,10-14H2/t17-,21+/m0/s1
InChIKeyHSRLYJOMVCWQRC-LAUBAEHRSA-N
XLogP4.97
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.55
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(CCc1nc2ccccc2s1)N1[C@H]2CC[C@@H]1c1cnc(-c3ccccc3)nc1C2.
What is the InChIKey of 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?
The InChIKey is HSRLYJOMVCWQRC-LAUBAEHRSA-N. The full InChI is InChI=1S/C25H22N4OS/c30-24(13-12-23-27-19-8-4-5-9-22(19)31-23)29-17-10-11-21(29)18-15-26-25(28-20(18)14-17)16-6-2-1-3-7-16/h1-9,15,17,21H,10-14H2/t17-,21+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 426.55 g/mol, XLogP of 4.97, 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-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]propan-1-one is sourced from PubChem (CID 110196716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).