N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-7-fluoro-6-methoxy-1,2-benzothiazole-3-carboxamide

C16H18FN3O2S — CID 16660365

IUPACN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-7-fluoro-6-methoxy-1,2-benzothiazole-3-carboxamide
SMILESCOc1ccc2c(C(=O)N[C@@H]3CN4CCC3CC4)nsc2c1F
InChIInChI=1S/C16H18FN3O2S/c1-22-12-3-2-10-14(19-23-15(10)13(12)17)16(21)18-11-8-20-6-4-9(11)5-7-20/h2-3,9,11H,4-8H2,1H3,(H,18,21)/t11-/m1/s1
InChIKeyXDPQUPREVRZXNO-LLVKDONJSA-N
MW335.40 g/mol
LogP2.27
Rot. Bonds3

About N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-7-fluoro-6-methoxy-1,2-benzothiazole-3-carboxamide

N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-7-fluoro-6-methoxy-1,2-benzothiazole-3-carboxamide (PubChem CID 16660365) has the molecular formula C16H18FN3O2S and a molecular weight of 335.40 g/mol. Its IUPAC name is N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-7-fluoro-6-methoxy-1,2-benzothiazole-3-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-7-fluoro-6-methoxy-1,2-benzothiazole-3-carboxamide
PubChem CID16660365
Molecular FormulaC16H18FN3O2S
Molecular Weight335.40 g/mol
Exact Mass335.11
IUPAC NameN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-7-fluoro-6-methoxy-1,2-benzothiazole-3-carboxamide
SMILESCOc1ccc2c(C(=O)N[C@@H]3CN4CCC3CC4)nsc2c1F
InChIInChI=1S/C16H18FN3O2S/c1-22-12-3-2-10-14(19-23-15(10)13(12)17)16(21)18-11-8-20-6-4-9(11)5-7-20/h2-3,9,11H,4-8H2,1H3,(H,18,21)/t11-/m1/s1
InChIKeyXDPQUPREVRZXNO-LLVKDONJSA-N
XLogP2.27
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-7-fluoro-6-methoxy-1,2-benzothiazole-3-carboxamide?
The IUPAC name of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-7-fluoro-6-methoxy-1,2-benzothiazole-3-carboxamide (CID 16660365) is N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-7-fluoro-6-methoxy-1,2-benzothiazole-3-carboxamide.
What is the SMILES notation for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-7-fluoro-6-methoxy-1,2-benzothiazole-3-carboxamide?
The canonical SMILES for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-7-fluoro-6-methoxy-1,2-benzothiazole-3-carboxamide is COc1ccc2c(C(=O)N[C@@H]3CN4CCC3CC4)nsc2c1F.
What is the InChIKey of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-7-fluoro-6-methoxy-1,2-benzothiazole-3-carboxamide?
The InChIKey is XDPQUPREVRZXNO-LLVKDONJSA-N. The full InChI is InChI=1S/C16H18FN3O2S/c1-22-12-3-2-10-14(19-23-15(10)13(12)17)16(21)18-11-8-20-6-4-9(11)5-7-20/h2-3,9,11H,4-8H2,1H3,(H,18,21)/t11-/m1/s1.
What are the key properties of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-7-fluoro-6-methoxy-1,2-benzothiazole-3-carboxamide?
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-7-fluoro-6-methoxy-1,2-benzothiazole-3-carboxamide has a molecular weight of 335.40 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-7-fluoro-6-methoxy-1,2-benzothiazole-3-carboxamide is sourced from PubChem (CID 16660365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).