N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-methoxy-1,2-benzothiazole-3-carboxamide

C16H19N3O2S — CID 10471092

IUPACN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-methoxy-1,2-benzothiazole-3-carboxamide
SMILESCOc1ccc2c(C(=O)N[C@H]3CN4CCC3CC4)nsc2c1
InChIInChI=1S/C16H19N3O2S/c1-21-11-2-3-12-14(8-11)22-18-15(12)16(20)17-13-9-19-6-4-10(13)5-7-19/h2-3,8,10,13H,4-7,9H2,1H3,(H,17,20)/t13-/m0/s1
InChIKeyKWZVHFOFVCRKOY-ZDUSSCGKSA-N
MW317.41 g/mol
LogP2.13
Rot. Bonds3

About N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-methoxy-1,2-benzothiazole-3-carboxamide

N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-methoxy-1,2-benzothiazole-3-carboxamide (PubChem CID 10471092) has the molecular formula C16H19N3O2S and a molecular weight of 317.41 g/mol. Its IUPAC name is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-methoxy-1,2-benzothiazole-3-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-methoxy-1,2-benzothiazole-3-carboxamide
PubChem CID10471092
Molecular FormulaC16H19N3O2S
Molecular Weight317.41 g/mol
Exact Mass317.12
IUPAC NameN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-methoxy-1,2-benzothiazole-3-carboxamide
SMILESCOc1ccc2c(C(=O)N[C@H]3CN4CCC3CC4)nsc2c1
InChIInChI=1S/C16H19N3O2S/c1-21-11-2-3-12-14(8-11)22-18-15(12)16(20)17-13-9-19-6-4-10(13)5-7-19/h2-3,8,10,13H,4-7,9H2,1H3,(H,17,20)/t13-/m0/s1
InChIKeyKWZVHFOFVCRKOY-ZDUSSCGKSA-N
XLogP2.13
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-methoxy-1,2-benzothiazole-3-carboxamide?
The IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-methoxy-1,2-benzothiazole-3-carboxamide (CID 10471092) is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-methoxy-1,2-benzothiazole-3-carboxamide.
What is the SMILES notation for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-methoxy-1,2-benzothiazole-3-carboxamide?
The canonical SMILES for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-methoxy-1,2-benzothiazole-3-carboxamide is COc1ccc2c(C(=O)N[C@H]3CN4CCC3CC4)nsc2c1.
What is the InChIKey of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-methoxy-1,2-benzothiazole-3-carboxamide?
The InChIKey is KWZVHFOFVCRKOY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H19N3O2S/c1-21-11-2-3-12-14(8-11)22-18-15(12)16(20)17-13-9-19-6-4-10(13)5-7-19/h2-3,8,10,13H,4-7,9H2,1H3,(H,17,20)/t13-/m0/s1.
What are the key properties of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-methoxy-1,2-benzothiazole-3-carboxamide?
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-methoxy-1,2-benzothiazole-3-carboxamide has a molecular weight of 317.41 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-methoxy-1,2-benzothiazole-3-carboxamide is sourced from PubChem (CID 10471092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).