[7-(1,3-benzothiazol-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-[4,5-dimethoxy-2-(triazol-2-yl)phenyl]methanone

C25H26N6O3S — CID 89487829

IUPAC[7-(1,3-benzothiazol-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-[4,5-dimethoxy-2-(triazol-2-yl)phenyl]methanone
SMILESCOc1cc(C(=O)N2CC3CC(C2)CN(c2nc4ccccc4s2)C3)c(-n2nccn2)cc1OC
InChIInChI=1S/C25H26N6O3S/c1-33-21-10-18(20(11-22(21)34-2)31-26-7-8-27-31)24(32)29-12-16-9-17(13-29)15-30(14-16)25-28-19-5-3-4-6-23(19)35-25/h3-8,10-11,16-17H,9,12-15H2,1-2H3
InChIKeyKYOCEUBXYBZURF-UHFFFAOYSA-N
MW490.59 g/mol
LogP3.49
Rot. Bonds5

About [7-(1,3-benzothiazol-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-[4,5-dimethoxy-2-(triazol-2-yl)phenyl]methanone

[7-(1,3-benzothiazol-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-[4,5-dimethoxy-2-(triazol-2-yl)phenyl]methanone (PubChem CID 89487829) has the molecular formula C25H26N6O3S and a molecular weight of 490.59 g/mol. Its IUPAC name is [7-(1,3-benzothiazol-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-[4,5-dimethoxy-2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[7-(1,3-benzothiazol-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-[4,5-dimethoxy-2-(triazol-2-yl)phenyl]methanone
PubChem CID89487829
Molecular FormulaC25H26N6O3S
Molecular Weight490.59 g/mol
Exact Mass490.18
IUPAC Name[7-(1,3-benzothiazol-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-[4,5-dimethoxy-2-(triazol-2-yl)phenyl]methanone
SMILESCOc1cc(C(=O)N2CC3CC(C2)CN(c2nc4ccccc4s2)C3)c(-n2nccn2)cc1OC
InChIInChI=1S/C25H26N6O3S/c1-33-21-10-18(20(11-22(21)34-2)31-26-7-8-27-31)24(32)29-12-16-9-17(13-29)15-30(14-16)25-28-19-5-3-4-6-23(19)35-25/h3-8,10-11,16-17H,9,12-15H2,1-2H3
InChIKeyKYOCEUBXYBZURF-UHFFFAOYSA-N
XLogP3.49
TPSA85.61 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.59
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [7-(1,3-benzothiazol-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-[4,5-dimethoxy-2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [7-(1,3-benzothiazol-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-[4,5-dimethoxy-2-(triazol-2-yl)phenyl]methanone (CID 89487829) is [7-(1,3-benzothiazol-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-[4,5-dimethoxy-2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [7-(1,3-benzothiazol-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-[4,5-dimethoxy-2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [7-(1,3-benzothiazol-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-[4,5-dimethoxy-2-(triazol-2-yl)phenyl]methanone is COc1cc(C(=O)N2CC3CC(C2)CN(c2nc4ccccc4s2)C3)c(-n2nccn2)cc1OC.
What is the InChIKey of [7-(1,3-benzothiazol-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-[4,5-dimethoxy-2-(triazol-2-yl)phenyl]methanone?
The InChIKey is KYOCEUBXYBZURF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O3S/c1-33-21-10-18(20(11-22(21)34-2)31-26-7-8-27-31)24(32)29-12-16-9-17(13-29)15-30(14-16)25-28-19-5-3-4-6-23(19)35-25/h3-8,10-11,16-17H,9,12-15H2,1-2H3.
What are the key properties of [7-(1,3-benzothiazol-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-[4,5-dimethoxy-2-(triazol-2-yl)phenyl]methanone?
[7-(1,3-benzothiazol-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-[4,5-dimethoxy-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 490.59 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(1,3-benzothiazol-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-[4,5-dimethoxy-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 89487829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).