N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-7-[(3R)-3-methoxypyrrolidin-1-yl]-1,2-benzothiazole-3-carboxamide

C20H26N4O2S — CID 58852159

IUPACN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-7-[(3R)-3-methoxypyrrolidin-1-yl]-1,2-benzothiazole-3-carboxamide
SMILESCO[C@@H]1CCN(c2cccc3c(C(=O)N[C@@H]4CN5CCC4CC5)nsc23)C1
InChIInChI=1S/C20H26N4O2S/c1-26-14-7-10-24(11-14)17-4-2-3-15-18(22-27-19(15)17)20(25)21-16-12-23-8-5-13(16)6-9-23/h2-4,13-14,16H,5-12H2,1H3,(H,21,25)/t14-,16-/m1/s1
InChIKeyOPNCHKXTZMMPLE-GDBMZVCRSA-N
MW386.52 g/mol
LogP2.35
Rot. Bonds4

About N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-7-[(3R)-3-methoxypyrrolidin-1-yl]-1,2-benzothiazole-3-carboxamide

N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-7-[(3R)-3-methoxypyrrolidin-1-yl]-1,2-benzothiazole-3-carboxamide (PubChem CID 58852159) has the molecular formula C20H26N4O2S and a molecular weight of 386.52 g/mol. Its IUPAC name is N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-7-[(3R)-3-methoxypyrrolidin-1-yl]-1,2-benzothiazole-3-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-7-[(3R)-3-methoxypyrrolidin-1-yl]-1,2-benzothiazole-3-carboxamide
PubChem CID58852159
Molecular FormulaC20H26N4O2S
Molecular Weight386.52 g/mol
Exact Mass386.18
IUPAC NameN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-7-[(3R)-3-methoxypyrrolidin-1-yl]-1,2-benzothiazole-3-carboxamide
SMILESCO[C@@H]1CCN(c2cccc3c(C(=O)N[C@@H]4CN5CCC4CC5)nsc23)C1
InChIInChI=1S/C20H26N4O2S/c1-26-14-7-10-24(11-14)17-4-2-3-15-18(22-27-19(15)17)20(25)21-16-12-23-8-5-13(16)6-9-23/h2-4,13-14,16H,5-12H2,1H3,(H,21,25)/t14-,16-/m1/s1
InChIKeyOPNCHKXTZMMPLE-GDBMZVCRSA-N
XLogP2.35
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-7-[(3R)-3-methoxypyrrolidin-1-yl]-1,2-benzothiazole-3-carboxamide?
The IUPAC name of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-7-[(3R)-3-methoxypyrrolidin-1-yl]-1,2-benzothiazole-3-carboxamide (CID 58852159) is N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-7-[(3R)-3-methoxypyrrolidin-1-yl]-1,2-benzothiazole-3-carboxamide.
What is the SMILES notation for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-7-[(3R)-3-methoxypyrrolidin-1-yl]-1,2-benzothiazole-3-carboxamide?
The canonical SMILES for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-7-[(3R)-3-methoxypyrrolidin-1-yl]-1,2-benzothiazole-3-carboxamide is CO[C@@H]1CCN(c2cccc3c(C(=O)N[C@@H]4CN5CCC4CC5)nsc23)C1.
What is the InChIKey of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-7-[(3R)-3-methoxypyrrolidin-1-yl]-1,2-benzothiazole-3-carboxamide?
The InChIKey is OPNCHKXTZMMPLE-GDBMZVCRSA-N. The full InChI is InChI=1S/C20H26N4O2S/c1-26-14-7-10-24(11-14)17-4-2-3-15-18(22-27-19(15)17)20(25)21-16-12-23-8-5-13(16)6-9-23/h2-4,13-14,16H,5-12H2,1H3,(H,21,25)/t14-,16-/m1/s1.
What are the key properties of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-7-[(3R)-3-methoxypyrrolidin-1-yl]-1,2-benzothiazole-3-carboxamide?
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-7-[(3R)-3-methoxypyrrolidin-1-yl]-1,2-benzothiazole-3-carboxamide has a molecular weight of 386.52 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-7-[(3R)-3-methoxypyrrolidin-1-yl]-1,2-benzothiazole-3-carboxamide is sourced from PubChem (CID 58852159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).