N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-3-piperidin-1-yl-1-benzofuran-5-carboxamide

C20H25N3O2 — CID 91253874

IUPACN-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-3-piperidin-1-yl-1-benzofuran-5-carboxamide
SMILESO=C(N[C@@H]1C[C@H]2CC[C@@H]1N2)c1ccc2occ(N3CCCCC3)c2c1
InChIInChI=1S/C20H25N3O2/c24-20(22-17-11-14-5-6-16(17)21-14)13-4-7-19-15(10-13)18(12-25-19)23-8-2-1-3-9-23/h4,7,10,12,14,16-17,21H,1-3,5-6,8-9,11H2,(H,22,24)/t14-,16+,17-/m1/s1
InChIKeyVGOSBOUDLYKUOA-HYVNUMGLSA-N
MW339.44 g/mol
LogP3.05
Rot. Bonds3

About N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-3-piperidin-1-yl-1-benzofuran-5-carboxamide

N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-3-piperidin-1-yl-1-benzofuran-5-carboxamide (PubChem CID 91253874) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-3-piperidin-1-yl-1-benzofuran-5-carboxamide.

Molecular Properties

Compound NameN-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-3-piperidin-1-yl-1-benzofuran-5-carboxamide
PubChem CID91253874
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC NameN-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-3-piperidin-1-yl-1-benzofuran-5-carboxamide
SMILESO=C(N[C@@H]1C[C@H]2CC[C@@H]1N2)c1ccc2occ(N3CCCCC3)c2c1
InChIInChI=1S/C20H25N3O2/c24-20(22-17-11-14-5-6-16(17)21-14)13-4-7-19-15(10-13)18(12-25-19)23-8-2-1-3-9-23/h4,7,10,12,14,16-17,21H,1-3,5-6,8-9,11H2,(H,22,24)/t14-,16+,17-/m1/s1
InChIKeyVGOSBOUDLYKUOA-HYVNUMGLSA-N
XLogP3.05
TPSA57.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-3-(azetidine-1-carbonyl)-1-benzofuran-5-carboxamide
CID 91222901
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-3-iodo-1-benzofuran-5-carboxamide
CID 90847887
3-acetyl-N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-1-benzofuran-5-carboxamide
CID 90841268
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-3-methylsulfanyl-1-benzofuran-5-carboxamide
CID 91159442
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-2-pyrrolidin-1-yl-1-benzofuran-5-carboxamide
CID 69362588
propan-2-yl 5-[[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]carbamoyl]-1-benzofuran-3-carboxylate
CID 91012469
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-2-(piperidine-1-carbonyl)-1-benzofuran-5-carboxamide
CID 10451610
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-2-(aziridine-1-carbonyl)-1-benzofuran-5-carboxamide
CID 11723831
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-2-sulfanyl-1-benzofuran-5-carboxamide
CID 91358573
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 45087059
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-chloronaphthalene-2-carboxamide
CID 23598729
3-amino-N-[(2R)-7-azabicyclo[2.2.1]heptan-2-yl]-4-hydroxybenzamide
CID 59059436

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-3-piperidin-1-yl-1-benzofuran-5-carboxamide?
The IUPAC name of N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-3-piperidin-1-yl-1-benzofuran-5-carboxamide (CID 91253874) is N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-3-piperidin-1-yl-1-benzofuran-5-carboxamide.
What is the SMILES notation for N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-3-piperidin-1-yl-1-benzofuran-5-carboxamide?
The canonical SMILES for N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-3-piperidin-1-yl-1-benzofuran-5-carboxamide is O=C(N[C@@H]1C[C@H]2CC[C@@H]1N2)c1ccc2occ(N3CCCCC3)c2c1.
What is the InChIKey of N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-3-piperidin-1-yl-1-benzofuran-5-carboxamide?
The InChIKey is VGOSBOUDLYKUOA-HYVNUMGLSA-N. The full InChI is InChI=1S/C20H25N3O2/c24-20(22-17-11-14-5-6-16(17)21-14)13-4-7-19-15(10-13)18(12-25-19)23-8-2-1-3-9-23/h4,7,10,12,14,16-17,21H,1-3,5-6,8-9,11H2,(H,22,24)/t14-,16+,17-/m1/s1.
What are the key properties of N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-3-piperidin-1-yl-1-benzofuran-5-carboxamide?
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-3-piperidin-1-yl-1-benzofuran-5-carboxamide has a molecular weight of 339.44 g/mol, XLogP of 3.05, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-3-piperidin-1-yl-1-benzofuran-5-carboxamide is sourced from PubChem (CID 91253874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).