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

C21H25N3O4 — CID 171336985

IUPAC(1S,2S,3S,4R)-3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-propylbicyclo[2.2.1]heptane-2-carboxamide
SMILESCCCN(C)C(=O)[C@H]1[C@H]2CC[C@H](C2)[C@@H]1c1nc(-c2ccc3c(c2)OCO3)no1
InChIInChI=1S/C21H25N3O4/c1-3-8-24(2)21(25)18-13-5-4-12(9-13)17(18)20-22-19(23-28-20)14-6-7-15-16(10-14)27-11-26-15/h6-7,10,12-13,17-18H,3-5,8-9,11H2,1-2H3/t12-,13+,17+,18+/m1/s1
InChIKeyKDECOYCRZLHYFG-QISBLDNZSA-N
MW383.45 g/mol
LogP3.46
Rot. Bonds5

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

(1S,2S,3S,4R)-3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-propylbicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 171336985) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is (1S,2S,3S,4R)-3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-propylbicyclo[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-methyl-N-propylbicyclo[2.2.1]heptane-2-carboxamide
PubChem CID171336985
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Name(1S,2S,3S,4R)-3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-propylbicyclo[2.2.1]heptane-2-carboxamide
SMILESCCCN(C)C(=O)[C@H]1[C@H]2CC[C@H](C2)[C@@H]1c1nc(-c2ccc3c(c2)OCO3)no1
InChIInChI=1S/C21H25N3O4/c1-3-8-24(2)21(25)18-13-5-4-12(9-13)17(18)20-22-19(23-28-20)14-6-7-15-16(10-14)27-11-26-15/h6-7,10,12-13,17-18H,3-5,8-9,11H2,1-2H3/t12-,13+,17+,18+/m1/s1
InChIKeyKDECOYCRZLHYFG-QISBLDNZSA-N
XLogP3.46
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(1S,2S,3S,4R)-3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-N-ethyl-N-methylbicyclo[2.2.1]heptane-2-carboxamide
CID 171336986
(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
(1S,2S,3S,4R)-N-ethyl-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylbicyclo[2.2.1]heptane-2-carboxamide
CID 171337173
(1S,2S,3S,4R)-3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-N-[(4-chlorophenyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 171337007
(1S,2S,3S,4R)-N-propyl-3-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptane-2-carboxamide
CID 171337159
3-(1,3-benzodioxol-5-yl)-5-[(1S,2R)-2-piperidin-4-ylcyclopropyl]-1,2,4-oxadiazole
CID 155952131
2-[3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-6-oxo-4,5-dihydropyridazin-1-yl]-N-methyl-N-propylacetamide
CID 71823845
N-[2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]-N-propan-2-ylcyclopentanecarboxamide
CID 83280363
3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazole-5-carboxylic acid
CID 28806099
N-[5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-3,3-dimethylbutanamide
CID 74577598
[4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-[3-(dimethylamino)phenyl]methanone
CID 50925907
5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-(cyclopropylmethyl)pyrrolidin-3-ol
CID 74507308

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-methyl-N-propylbicyclo[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-methyl-N-propylbicyclo[2.2.1]heptane-2-carboxamide (CID 171336985) is (1S,2S,3S,4R)-3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-propylbicyclo[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-methyl-N-propylbicyclo[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-methyl-N-propylbicyclo[2.2.1]heptane-2-carboxamide is CCCN(C)C(=O)[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-methyl-N-propylbicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is KDECOYCRZLHYFG-QISBLDNZSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-3-8-24(2)21(25)18-13-5-4-12(9-13)17(18)20-22-19(23-28-20)14-6-7-15-16(10-14)27-11-26-15/h6-7,10,12-13,17-18H,3-5,8-9,11H2,1-2H3/t12-,13+,17+,18+/m1/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-methyl-N-propylbicyclo[2.2.1]heptane-2-carboxamide?
(1S,2S,3S,4R)-3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-propylbicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 383.45 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 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-methyl-N-propylbicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 171336985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).