[(1R,5S)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(2-ethyl-1,3-benzothiazol-6-yl)methanone

C23H24N2O3S2 — CID 97417318

IUPAC[(1R,5S)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(2-ethyl-1,3-benzothiazol-6-yl)methanone
SMILESCCc1nc2ccc(C(=O)N3[C@@H]4CC[C@H]3CC(S(=O)(=O)c3ccccc3)C4)cc2s1
InChIInChI=1S/C23H24N2O3S2/c1-2-22-24-20-11-8-15(12-21(20)29-22)23(26)25-16-9-10-17(25)14-19(13-16)30(27,28)18-6-4-3-5-7-18/h3-8,11-12,16-17,19H,2,9-10,13-14H2,1H3/t16-,17+,19?
InChIKeyAWTHMRKAKCXQDJ-JJTKIYQPSA-N
MW440.59 g/mol
LogP4.47
Rot. Bonds4

About [(1R,5S)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(2-ethyl-1,3-benzothiazol-6-yl)methanone

[(1R,5S)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(2-ethyl-1,3-benzothiazol-6-yl)methanone (PubChem CID 97417318) has the molecular formula C23H24N2O3S2 and a molecular weight of 440.59 g/mol. Its IUPAC name is [(1R,5S)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(2-ethyl-1,3-benzothiazol-6-yl)methanone.

Molecular Properties

Compound Name[(1R,5S)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(2-ethyl-1,3-benzothiazol-6-yl)methanone
PubChem CID97417318
Molecular FormulaC23H24N2O3S2
Molecular Weight440.59 g/mol
Exact Mass440.12
IUPAC Name[(1R,5S)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(2-ethyl-1,3-benzothiazol-6-yl)methanone
SMILESCCc1nc2ccc(C(=O)N3[C@@H]4CC[C@H]3CC(S(=O)(=O)c3ccccc3)C4)cc2s1
InChIInChI=1S/C23H24N2O3S2/c1-2-22-24-20-11-8-15(12-21(20)29-22)23(26)25-16-9-10-17(25)14-19(13-16)30(27,28)18-6-4-3-5-7-18/h3-8,11-12,16-17,19H,2,9-10,13-14H2,1H3/t16-,17+,19?
InChIKeyAWTHMRKAKCXQDJ-JJTKIYQPSA-N
XLogP4.47
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.59
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(1R,5S)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(2-ethyl-1,3-benzothiazol-6-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1S,5S)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(2,1,3-benzothiadiazol-5-yl)methanone
CID 98193070
(2-ethyl-1,3-benzothiazol-6-yl)-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]methanone
CID 90589684
[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(3-methylphenyl)methanone
CID 90591538
[(1S,5R)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(3,4-difluorophenyl)methanone
CID 97415140
[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(4-fluorophenyl)methanone
CID 90591304
[(1S,5S)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(1,3-benzodioxol-5-yl)methanone
CID 98193084
(2-ethyl-1,3-benzothiazol-6-yl)-[3-(2-methylpropylsulfonyl)azetidin-1-yl]methanone
CID 90594199
[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(4-thiophen-2-ylphenyl)methanone
CID 90591444
(2-ethyl-1,3-benzothiazol-6-yl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone
CID 121150005
[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(4-pyrrol-1-ylphenyl)methanone
CID 90591472
[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(furan-3-yl)methanone
CID 71808979
[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(5-chlorothiophen-2-yl)methanone
CID 71808946

Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(2-ethyl-1,3-benzothiazol-6-yl)methanone?
The IUPAC name of [(1R,5S)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(2-ethyl-1,3-benzothiazol-6-yl)methanone (CID 97417318) is [(1R,5S)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(2-ethyl-1,3-benzothiazol-6-yl)methanone.
What is the SMILES notation for [(1R,5S)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(2-ethyl-1,3-benzothiazol-6-yl)methanone?
The canonical SMILES for [(1R,5S)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(2-ethyl-1,3-benzothiazol-6-yl)methanone is CCc1nc2ccc(C(=O)N3[C@@H]4CC[C@H]3CC(S(=O)(=O)c3ccccc3)C4)cc2s1.
What is the InChIKey of [(1R,5S)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(2-ethyl-1,3-benzothiazol-6-yl)methanone?
The InChIKey is AWTHMRKAKCXQDJ-JJTKIYQPSA-N. The full InChI is InChI=1S/C23H24N2O3S2/c1-2-22-24-20-11-8-15(12-21(20)29-22)23(26)25-16-9-10-17(25)14-19(13-16)30(27,28)18-6-4-3-5-7-18/h3-8,11-12,16-17,19H,2,9-10,13-14H2,1H3/t16-,17+,19?.
What are the key properties of [(1R,5S)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(2-ethyl-1,3-benzothiazol-6-yl)methanone?
[(1R,5S)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(2-ethyl-1,3-benzothiazol-6-yl)methanone has a molecular weight of 440.59 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(2-ethyl-1,3-benzothiazol-6-yl)methanone is sourced from PubChem (CID 97417318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).