[7-(6-chloro-1,3-benzothiazol-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(2,5-dimethoxyphenyl)methanone

C23H24ClN3O3S — CID 89487679

IUPAC[7-(6-chloro-1,3-benzothiazol-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(2,5-dimethoxyphenyl)methanone
SMILESCOc1ccc(OC)c(C(=O)N2CC3CC(C2)CN(c2nc4ccc(Cl)cc4s2)C3)c1
InChIInChI=1S/C23H24ClN3O3S/c1-29-17-4-6-20(30-2)18(9-17)22(28)26-10-14-7-15(11-26)13-27(12-14)23-25-19-5-3-16(24)8-21(19)31-23/h3-6,8-9,14-15H,7,10-13H2,1-2H3
InChIKeyBTOCIUKBLLHMIZ-UHFFFAOYSA-N
MW457.98 g/mol
LogP4.57
Rot. Bonds4

About [7-(6-chloro-1,3-benzothiazol-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(2,5-dimethoxyphenyl)methanone

[7-(6-chloro-1,3-benzothiazol-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(2,5-dimethoxyphenyl)methanone (PubChem CID 89487679) has the molecular formula C23H24ClN3O3S and a molecular weight of 457.98 g/mol. Its IUPAC name is [7-(6-chloro-1,3-benzothiazol-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(2,5-dimethoxyphenyl)methanone.

Molecular Properties

Compound Name[7-(6-chloro-1,3-benzothiazol-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(2,5-dimethoxyphenyl)methanone
PubChem CID89487679
Molecular FormulaC23H24ClN3O3S
Molecular Weight457.98 g/mol
Exact Mass457.12
IUPAC Name[7-(6-chloro-1,3-benzothiazol-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(2,5-dimethoxyphenyl)methanone
SMILESCOc1ccc(OC)c(C(=O)N2CC3CC(C2)CN(c2nc4ccc(Cl)cc4s2)C3)c1
InChIInChI=1S/C23H24ClN3O3S/c1-29-17-4-6-20(30-2)18(9-17)22(28)26-10-14-7-15(11-26)13-27(12-14)23-25-19-5-3-16(24)8-21(19)31-23/h3-6,8-9,14-15H,7,10-13H2,1-2H3
InChIKeyBTOCIUKBLLHMIZ-UHFFFAOYSA-N
XLogP4.57
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.98
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [7-(6-chloro-1,3-benzothiazol-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(2,5-dimethoxyphenyl)methanone with MolForge

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Related Compounds

[7-(6-chloro-1,3-benzothiazol-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-[4-methyl-2-(triazol-2-yl)phenyl]methanone
CID 89487902
[7-(6-chloro-1,3-benzothiazol-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 71554001
[7-(6-chloro-1,3-benzothiazol-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 89487903
[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 7539068
(2,5-dimethoxyphenyl)-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 16848869
[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 7539074
3-[7-(6-chloro-1,3-benzothiazol-2-yl)-3,7-diazabicyclo[3.3.1]nonane-3-carbonyl]-4-(triazol-2-yl)benzonitrile
CID 89487904
[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
2-(2-tert-butyl-4-methoxyphenoxy)-1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 108765540
(3,4-dimethoxyphenyl)-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7538977
1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methoxyphenyl)sulfanylethanone
CID 41320859
(5-chloro-2-methoxyphenyl)-(3,5-dimethylpiperidin-1-yl)methanone
CID 2904490

Frequently Asked Questions

What is the IUPAC name of [7-(6-chloro-1,3-benzothiazol-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(2,5-dimethoxyphenyl)methanone?
The IUPAC name of [7-(6-chloro-1,3-benzothiazol-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(2,5-dimethoxyphenyl)methanone (CID 89487679) is [7-(6-chloro-1,3-benzothiazol-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(2,5-dimethoxyphenyl)methanone.
What is the SMILES notation for [7-(6-chloro-1,3-benzothiazol-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(2,5-dimethoxyphenyl)methanone?
The canonical SMILES for [7-(6-chloro-1,3-benzothiazol-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(2,5-dimethoxyphenyl)methanone is COc1ccc(OC)c(C(=O)N2CC3CC(C2)CN(c2nc4ccc(Cl)cc4s2)C3)c1.
What is the InChIKey of [7-(6-chloro-1,3-benzothiazol-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(2,5-dimethoxyphenyl)methanone?
The InChIKey is BTOCIUKBLLHMIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O3S/c1-29-17-4-6-20(30-2)18(9-17)22(28)26-10-14-7-15(11-26)13-27(12-14)23-25-19-5-3-16(24)8-21(19)31-23/h3-6,8-9,14-15H,7,10-13H2,1-2H3.
What are the key properties of [7-(6-chloro-1,3-benzothiazol-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(2,5-dimethoxyphenyl)methanone?
[7-(6-chloro-1,3-benzothiazol-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(2,5-dimethoxyphenyl)methanone has a molecular weight of 457.98 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(6-chloro-1,3-benzothiazol-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(2,5-dimethoxyphenyl)methanone is sourced from PubChem (CID 89487679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).