(6-methoxy-1,2-benzothiazol-3-yl)-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone

C15H17N3O2S — CID 59749036

IUPAC(6-methoxy-1,2-benzothiazol-3-yl)-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
SMILESCOc1ccc2c(C(=O)N3C[C@@H]4C[C@H]3CN4C)nsc2c1
InChIInChI=1S/C15H17N3O2S/c1-17-7-10-5-9(17)8-18(10)15(19)14-12-4-3-11(20-2)6-13(12)21-16-14/h3-4,6,9-10H,5,7-8H2,1-2H3/t9-,10-/m0/s1
InChIKeyZTCZLHWIQKOIGY-UWVGGRQHSA-N
MW303.39 g/mol
LogP1.83
Rot. Bonds2

About (6-methoxy-1,2-benzothiazol-3-yl)-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone

(6-methoxy-1,2-benzothiazol-3-yl)-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone (PubChem CID 59749036) has the molecular formula C15H17N3O2S and a molecular weight of 303.39 g/mol. Its IUPAC name is (6-methoxy-1,2-benzothiazol-3-yl)-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone.

Molecular Properties

Compound Name(6-methoxy-1,2-benzothiazol-3-yl)-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
PubChem CID59749036
Molecular FormulaC15H17N3O2S
Molecular Weight303.39 g/mol
Exact Mass303.10
IUPAC Name(6-methoxy-1,2-benzothiazol-3-yl)-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
SMILESCOc1ccc2c(C(=O)N3C[C@@H]4C[C@H]3CN4C)nsc2c1
InChIInChI=1S/C15H17N3O2S/c1-17-7-10-5-9(17)8-18(10)15(19)14-12-4-3-11(20-2)6-13(12)21-16-14/h3-4,6,9-10H,5,7-8H2,1-2H3/t9-,10-/m0/s1
InChIKeyZTCZLHWIQKOIGY-UWVGGRQHSA-N
XLogP1.83
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (6-methoxy-1,2-benzothiazol-3-yl)-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone with MolForge

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Related Compounds

Benzo[d]isothiazole-3-carboxylic acid {3-[4-(2-methoxy-phenyl)-piperazin-1-yl]-propyl}-methyl-amide
CID 10342321
1,4-Diazabicyclo[3.2.2]nonan-4-yl-[6-(trifluoromethoxy)-1,2-benzothiazol-3-yl]methanone
CID 11574270
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-(trifluoromethoxy)-1,2-benzothiazole-3-carboxamide
CID 11595855
1,4-Diazabicyclo[3.2.2]nonan-4-yl-[6-(trifluoromethoxy)-1,2-benzothiazol-3-yl]methanone;formic acid
CID 11625863
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-7-fluoro-6-methoxy-1,2-benzothiazole-3-carboxamide
CID 16660365
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-fluoro-6-methoxy-1,2-benzothiazole-3-carboxamide
CID 16660533
1,4-Diazabicyclo[3.2.2]nonan-4-yl-(7-fluoro-6-methoxy-1,2-benzothiazol-3-yl)methanone
CID 16734642
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-(trifluoromethoxy)-1,2-benzothiazole-3-carboxamide
CID 59293333
4,7-Diazatricyclo[6.2.0.01,4]decan-7-yl-[6-(trifluoromethoxy)-1,2-benzothiazol-3-yl]methanone
CID 143137778
1,2-Benzothiazol-3-yl-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 20887890
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-methoxy-1,2-benzothiazole-3-carboxamide
CID 10381139
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-methoxy-1,2-benzothiazole-3-carboxamide
CID 10471092

Frequently Asked Questions

What is the IUPAC name of (6-methoxy-1,2-benzothiazol-3-yl)-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
The IUPAC name of (6-methoxy-1,2-benzothiazol-3-yl)-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone (CID 59749036) is (6-methoxy-1,2-benzothiazol-3-yl)-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone.
What is the SMILES notation for (6-methoxy-1,2-benzothiazol-3-yl)-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
The canonical SMILES for (6-methoxy-1,2-benzothiazol-3-yl)-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone is COc1ccc2c(C(=O)N3C[C@@H]4C[C@H]3CN4C)nsc2c1.
What is the InChIKey of (6-methoxy-1,2-benzothiazol-3-yl)-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
The InChIKey is ZTCZLHWIQKOIGY-UWVGGRQHSA-N. The full InChI is InChI=1S/C15H17N3O2S/c1-17-7-10-5-9(17)8-18(10)15(19)14-12-4-3-11(20-2)6-13(12)21-16-14/h3-4,6,9-10H,5,7-8H2,1-2H3/t9-,10-/m0/s1.
What are the key properties of (6-methoxy-1,2-benzothiazol-3-yl)-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
(6-methoxy-1,2-benzothiazol-3-yl)-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone has a molecular weight of 303.39 g/mol, XLogP of 1.83, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methoxy-1,2-benzothiazol-3-yl)-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone is sourced from PubChem (CID 59749036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).