9-(1,3-benzothiazol-6-ylsulfonyl)-3-[2-(3,4-dimethoxyphenoxy)ethyl]-3,9-diazabicyclo[3.3.1]nonan-2-one

C24H27N3O6S2 — CID 71716538

IUPAC9-(1,3-benzothiazol-6-ylsulfonyl)-3-[2-(3,4-dimethoxyphenoxy)ethyl]-3,9-diazabicyclo[3.3.1]nonan-2-one
SMILESCOc1ccc(OCCN2CC3CCCC(C2=O)N3S(=O)(=O)c2ccc3ncsc3c2)cc1OC
InChIInChI=1S/C24H27N3O6S2/c1-31-21-9-6-17(12-22(21)32-2)33-11-10-26-14-16-4-3-5-20(24(26)28)27(16)35(29,30)18-7-8-19-23(13-18)34-15-25-19/h6-9,12-13,15-16,20H,3-5,10-11,14H2,1-2H3
InChIKeySKHXTJALGUZKRW-UHFFFAOYSA-N
MW517.63 g/mol
LogP3.15
Rot. Bonds8

About 9-(1,3-benzothiazol-6-ylsulfonyl)-3-[2-(3,4-dimethoxyphenoxy)ethyl]-3,9-diazabicyclo[3.3.1]nonan-2-one

9-(1,3-benzothiazol-6-ylsulfonyl)-3-[2-(3,4-dimethoxyphenoxy)ethyl]-3,9-diazabicyclo[3.3.1]nonan-2-one (PubChem CID 71716538) has the molecular formula C24H27N3O6S2 and a molecular weight of 517.63 g/mol. Its IUPAC name is 9-(1,3-benzothiazol-6-ylsulfonyl)-3-[2-(3,4-dimethoxyphenoxy)ethyl]-3,9-diazabicyclo[3.3.1]nonan-2-one.

Molecular Properties

Compound Name9-(1,3-benzothiazol-6-ylsulfonyl)-3-[2-(3,4-dimethoxyphenoxy)ethyl]-3,9-diazabicyclo[3.3.1]nonan-2-one
PubChem CID71716538
Molecular FormulaC24H27N3O6S2
Molecular Weight517.63 g/mol
Exact Mass517.13
IUPAC Name9-(1,3-benzothiazol-6-ylsulfonyl)-3-[2-(3,4-dimethoxyphenoxy)ethyl]-3,9-diazabicyclo[3.3.1]nonan-2-one
SMILESCOc1ccc(OCCN2CC3CCCC(C2=O)N3S(=O)(=O)c2ccc3ncsc3c2)cc1OC
InChIInChI=1S/C24H27N3O6S2/c1-31-21-9-6-17(12-22(21)32-2)33-11-10-26-14-16-4-3-5-20(24(26)28)27(16)35(29,30)18-7-8-19-23(13-18)34-15-25-19/h6-9,12-13,15-16,20H,3-5,10-11,14H2,1-2H3
InChIKeySKHXTJALGUZKRW-UHFFFAOYSA-N
XLogP3.15
TPSA98.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.63
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 9-(1,3-benzothiazol-6-ylsulfonyl)-3-[2-(3,4-dimethoxyphenoxy)ethyl]-3,9-diazabicyclo[3.3.1]nonan-2-one?
The IUPAC name of 9-(1,3-benzothiazol-6-ylsulfonyl)-3-[2-(3,4-dimethoxyphenoxy)ethyl]-3,9-diazabicyclo[3.3.1]nonan-2-one (CID 71716538) is 9-(1,3-benzothiazol-6-ylsulfonyl)-3-[2-(3,4-dimethoxyphenoxy)ethyl]-3,9-diazabicyclo[3.3.1]nonan-2-one.
What is the SMILES notation for 9-(1,3-benzothiazol-6-ylsulfonyl)-3-[2-(3,4-dimethoxyphenoxy)ethyl]-3,9-diazabicyclo[3.3.1]nonan-2-one?
The canonical SMILES for 9-(1,3-benzothiazol-6-ylsulfonyl)-3-[2-(3,4-dimethoxyphenoxy)ethyl]-3,9-diazabicyclo[3.3.1]nonan-2-one is COc1ccc(OCCN2CC3CCCC(C2=O)N3S(=O)(=O)c2ccc3ncsc3c2)cc1OC.
What is the InChIKey of 9-(1,3-benzothiazol-6-ylsulfonyl)-3-[2-(3,4-dimethoxyphenoxy)ethyl]-3,9-diazabicyclo[3.3.1]nonan-2-one?
The InChIKey is SKHXTJALGUZKRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O6S2/c1-31-21-9-6-17(12-22(21)32-2)33-11-10-26-14-16-4-3-5-20(24(26)28)27(16)35(29,30)18-7-8-19-23(13-18)34-15-25-19/h6-9,12-13,15-16,20H,3-5,10-11,14H2,1-2H3.
What are the key properties of 9-(1,3-benzothiazol-6-ylsulfonyl)-3-[2-(3,4-dimethoxyphenoxy)ethyl]-3,9-diazabicyclo[3.3.1]nonan-2-one?
9-(1,3-benzothiazol-6-ylsulfonyl)-3-[2-(3,4-dimethoxyphenoxy)ethyl]-3,9-diazabicyclo[3.3.1]nonan-2-one has a molecular weight of 517.63 g/mol, XLogP of 3.15, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1,3-benzothiazol-6-ylsulfonyl)-3-[2-(3,4-dimethoxyphenoxy)ethyl]-3,9-diazabicyclo[3.3.1]nonan-2-one is sourced from PubChem (CID 71716538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).