6-methoxy-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-1,2-benzothiazole-3-carboxamide;hydrochloride

C17H22ClN3O2S — CID 67274131

IUPAC6-methoxy-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-1,2-benzothiazole-3-carboxamide;hydrochloride
SMILESCOc1ccc2c(C(=O)NC3C[C@H]4CC[C@@H](C3)N4C)nsc2c1.Cl
InChIInChI=1S/C17H21N3O2S.ClH/c1-20-11-3-4-12(20)8-10(7-11)18-17(21)16-14-6-5-13(22-2)9-15(14)23-19-16;/h5-6,9-12H,3-4,7-8H2,1-2H3,(H,18,21);1H/t10?,11-,12+;
InChIKeyPPYBIVHMKLCLKG-YSEZWWCESA-N
MW367.90 g/mol
LogP3.08
Rot. Bonds3

About 6-methoxy-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-1,2-benzothiazole-3-carboxamide;hydrochloride

6-methoxy-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-1,2-benzothiazole-3-carboxamide;hydrochloride (PubChem CID 67274131) has the molecular formula C17H22ClN3O2S and a molecular weight of 367.90 g/mol. Its IUPAC name is 6-methoxy-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-1,2-benzothiazole-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name6-methoxy-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-1,2-benzothiazole-3-carboxamide;hydrochloride
PubChem CID67274131
Molecular FormulaC17H22ClN3O2S
Molecular Weight367.90 g/mol
Exact Mass367.11
IUPAC Name6-methoxy-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-1,2-benzothiazole-3-carboxamide;hydrochloride
SMILESCOc1ccc2c(C(=O)NC3C[C@H]4CC[C@@H](C3)N4C)nsc2c1.Cl
InChIInChI=1S/C17H21N3O2S.ClH/c1-20-11-3-4-12(20)8-10(7-11)18-17(21)16-14-6-5-13(22-2)9-15(14)23-19-16;/h5-6,9-12H,3-4,7-8H2,1-2H3,(H,18,21);1H/t10?,11-,12+;
InChIKeyPPYBIVHMKLCLKG-YSEZWWCESA-N
XLogP3.08
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.90
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-1,2-benzothiazole-3-carboxamide;hydrochloride?
The IUPAC name of 6-methoxy-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-1,2-benzothiazole-3-carboxamide;hydrochloride (CID 67274131) is 6-methoxy-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-1,2-benzothiazole-3-carboxamide;hydrochloride.
What is the SMILES notation for 6-methoxy-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-1,2-benzothiazole-3-carboxamide;hydrochloride?
The canonical SMILES for 6-methoxy-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-1,2-benzothiazole-3-carboxamide;hydrochloride is COc1ccc2c(C(=O)NC3C[C@H]4CC[C@@H](C3)N4C)nsc2c1.Cl.
What is the InChIKey of 6-methoxy-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-1,2-benzothiazole-3-carboxamide;hydrochloride?
The InChIKey is PPYBIVHMKLCLKG-YSEZWWCESA-N. The full InChI is InChI=1S/C17H21N3O2S.ClH/c1-20-11-3-4-12(20)8-10(7-11)18-17(21)16-14-6-5-13(22-2)9-15(14)23-19-16;/h5-6,9-12H,3-4,7-8H2,1-2H3,(H,18,21);1H/t10?,11-,12+;.
What are the key properties of 6-methoxy-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-1,2-benzothiazole-3-carboxamide;hydrochloride?
6-methoxy-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-1,2-benzothiazole-3-carboxamide;hydrochloride has a molecular weight of 367.90 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-1,2-benzothiazole-3-carboxamide;hydrochloride is sourced from PubChem (CID 67274131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).