(1S,2S,3S,4R)-3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-N-cyclopentylbicyclo[2.2.1]heptane-2-carboxamide

C22H25N3O4 — CID 171337004

IUPAC(1S,2S,3S,4R)-3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-N-cyclopentylbicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(NC1CCCC1)[C@H]1[C@H]2CC[C@H](C2)[C@@H]1c1nc(-c2ccc3c(c2)OCO3)no1
InChIInChI=1S/C22H25N3O4/c26-21(23-15-3-1-2-4-15)18-12-5-6-13(9-12)19(18)22-24-20(25-29-22)14-7-8-16-17(10-14)28-11-27-16/h7-8,10,12-13,15,18-19H,1-6,9,11H2,(H,23,26)/t12-,13+,18-,19-/m0/s1
InChIKeyPLIXIMMZFNQLSF-ATNYCFDYSA-N
MW395.46 g/mol
LogP3.65
Rot. Bonds4

About (1S,2S,3S,4R)-3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-N-cyclopentylbicyclo[2.2.1]heptane-2-carboxamide

(1S,2S,3S,4R)-3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-N-cyclopentylbicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 171337004) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is (1S,2S,3S,4R)-3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-N-cyclopentylbicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1S,2S,3S,4R)-3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-N-cyclopentylbicyclo[2.2.1]heptane-2-carboxamide
PubChem CID171337004
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC Name(1S,2S,3S,4R)-3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-N-cyclopentylbicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(NC1CCCC1)[C@H]1[C@H]2CC[C@H](C2)[C@@H]1c1nc(-c2ccc3c(c2)OCO3)no1
InChIInChI=1S/C22H25N3O4/c26-21(23-15-3-1-2-4-15)18-12-5-6-13(9-12)19(18)22-24-20(25-29-22)14-7-8-16-17(10-14)28-11-27-16/h7-8,10,12-13,15,18-19H,1-6,9,11H2,(H,23,26)/t12-,13+,18-,19-/m0/s1
InChIKeyPLIXIMMZFNQLSF-ATNYCFDYSA-N
XLogP3.65
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1S,2S,3S,4R)-3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-N-cyclopentylbicyclo[2.2.1]heptane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4R)-3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-N-cyclopentylbicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1S,2S,3S,4R)-3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-N-cyclopentylbicyclo[2.2.1]heptane-2-carboxamide (CID 171337004) is (1S,2S,3S,4R)-3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-N-cyclopentylbicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1S,2S,3S,4R)-3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-N-cyclopentylbicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1S,2S,3S,4R)-3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-N-cyclopentylbicyclo[2.2.1]heptane-2-carboxamide is O=C(NC1CCCC1)[C@H]1[C@H]2CC[C@H](C2)[C@@H]1c1nc(-c2ccc3c(c2)OCO3)no1.
What is the InChIKey of (1S,2S,3S,4R)-3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-N-cyclopentylbicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is PLIXIMMZFNQLSF-ATNYCFDYSA-N. The full InChI is InChI=1S/C22H25N3O4/c26-21(23-15-3-1-2-4-15)18-12-5-6-13(9-12)19(18)22-24-20(25-29-22)14-7-8-16-17(10-14)28-11-27-16/h7-8,10,12-13,15,18-19H,1-6,9,11H2,(H,23,26)/t12-,13+,18-,19-/m0/s1.
What are the key properties of (1S,2S,3S,4R)-3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-N-cyclopentylbicyclo[2.2.1]heptane-2-carboxamide?
(1S,2S,3S,4R)-3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-N-cyclopentylbicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 395.46 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4R)-3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-N-cyclopentylbicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 171337004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).