[7-(6-fluoro-1,3-benzothiazol-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone

C26H24FN5OS — CID 89487934

IUPAC[7-(6-fluoro-1,3-benzothiazol-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone
SMILESCc1ccc(-c2ncccn2)c(C(=O)N2CC3CC(C2)CN(c2nc4ccc(F)cc4s2)C3)c1
InChIInChI=1S/C26H24FN5OS/c1-16-3-5-20(24-28-7-2-8-29-24)21(9-16)25(33)31-12-17-10-18(13-31)15-32(14-17)26-30-22-6-4-19(27)11-23(22)34-26/h2-9,11,17-18H,10,12-15H2,1H3
InChIKeyAEFUDTMJWWUHCP-UHFFFAOYSA-N
MW473.58 g/mol
LogP4.80
Rot. Bonds3

About [7-(6-fluoro-1,3-benzothiazol-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone

[7-(6-fluoro-1,3-benzothiazol-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone (PubChem CID 89487934) has the molecular formula C26H24FN5OS and a molecular weight of 473.58 g/mol. Its IUPAC name is [7-(6-fluoro-1,3-benzothiazol-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone.

Molecular Properties

Compound Name[7-(6-fluoro-1,3-benzothiazol-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone
PubChem CID89487934
Molecular FormulaC26H24FN5OS
Molecular Weight473.58 g/mol
Exact Mass473.17
IUPAC Name[7-(6-fluoro-1,3-benzothiazol-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone
SMILESCc1ccc(-c2ncccn2)c(C(=O)N2CC3CC(C2)CN(c2nc4ccc(F)cc4s2)C3)c1
InChIInChI=1S/C26H24FN5OS/c1-16-3-5-20(24-28-7-2-8-29-24)21(9-16)25(33)31-12-17-10-18(13-31)15-32(14-17)26-30-22-6-4-19(27)11-23(22)34-26/h2-9,11,17-18H,10,12-15H2,1H3
InChIKeyAEFUDTMJWWUHCP-UHFFFAOYSA-N
XLogP4.80
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [7-(6-fluoro-1,3-benzothiazol-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [7-(6-fluoro-1,3-benzothiazol-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone?
The IUPAC name of [7-(6-fluoro-1,3-benzothiazol-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone (CID 89487934) is [7-(6-fluoro-1,3-benzothiazol-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone.
What is the SMILES notation for [7-(6-fluoro-1,3-benzothiazol-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone?
The canonical SMILES for [7-(6-fluoro-1,3-benzothiazol-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone is Cc1ccc(-c2ncccn2)c(C(=O)N2CC3CC(C2)CN(c2nc4ccc(F)cc4s2)C3)c1.
What is the InChIKey of [7-(6-fluoro-1,3-benzothiazol-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone?
The InChIKey is AEFUDTMJWWUHCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN5OS/c1-16-3-5-20(24-28-7-2-8-29-24)21(9-16)25(33)31-12-17-10-18(13-31)15-32(14-17)26-30-22-6-4-19(27)11-23(22)34-26/h2-9,11,17-18H,10,12-15H2,1H3.
What are the key properties of [7-(6-fluoro-1,3-benzothiazol-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone?
[7-(6-fluoro-1,3-benzothiazol-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone has a molecular weight of 473.58 g/mol, XLogP of 4.80, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(6-fluoro-1,3-benzothiazol-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone is sourced from PubChem (CID 89487934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).