(1S,2S,3S,4R)-3-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]-N-(pyridin-3-ylmethyl)bicyclo[2.2.1]heptane-2-carboxamide

C23H24N4O3 — CID 171336851

IUPAC(1S,2S,3S,4R)-3-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]-N-(pyridin-3-ylmethyl)bicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(NCc1cccnc1)[C@H]1[C@H]2CC[C@H](C2)[C@@H]1c1nc(COc2ccccc2)no1
InChIInChI=1S/C23H24N4O3/c28-22(25-13-15-5-4-10-24-12-15)20-16-8-9-17(11-16)21(20)23-26-19(27-30-23)14-29-18-6-2-1-3-7-18/h1-7,10,12,16-17,20-21H,8-9,11,13-14H2,(H,25,28)/t16-,17+,20-,21-/m0/s1
InChIKeyHEEKTMQRLKRHIL-JWWGGVBKSA-N
MW404.47 g/mol
LogP3.49
Rot. Bonds7

About (1S,2S,3S,4R)-3-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]-N-(pyridin-3-ylmethyl)bicyclo[2.2.1]heptane-2-carboxamide

(1S,2S,3S,4R)-3-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]-N-(pyridin-3-ylmethyl)bicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 171336851) has the molecular formula C23H24N4O3 and a molecular weight of 404.47 g/mol. Its IUPAC name is (1S,2S,3S,4R)-3-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]-N-(pyridin-3-ylmethyl)bicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1S,2S,3S,4R)-3-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]-N-(pyridin-3-ylmethyl)bicyclo[2.2.1]heptane-2-carboxamide
PubChem CID171336851
Molecular FormulaC23H24N4O3
Molecular Weight404.47 g/mol
Exact Mass404.18
IUPAC Name(1S,2S,3S,4R)-3-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]-N-(pyridin-3-ylmethyl)bicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(NCc1cccnc1)[C@H]1[C@H]2CC[C@H](C2)[C@@H]1c1nc(COc2ccccc2)no1
InChIInChI=1S/C23H24N4O3/c28-22(25-13-15-5-4-10-24-12-15)20-16-8-9-17(11-16)21(20)23-26-19(27-30-23)14-29-18-6-2-1-3-7-18/h1-7,10,12,16-17,20-21H,8-9,11,13-14H2,(H,25,28)/t16-,17+,20-,21-/m0/s1
InChIKeyHEEKTMQRLKRHIL-JWWGGVBKSA-N
XLogP3.49
TPSA90.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1S,2S,3S,4R)-3-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]-N-(pyridin-3-ylmethyl)bicyclo[2.2.1]heptane-2-carboxamide with MolForge

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Related Compounds

(1S,2S,3S,4R)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-(pyridin-3-ylmethyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 171336884
(1S,2S,3S,4R)-N-cyclopentyl-3-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptane-2-carboxamide
CID 171336847
1-[4-[(1S,2S,3S,4R)-3-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptane-2-carbonyl]piperazin-1-yl]ethanone
CID 171336823
(1,1-dioxo-1,4-thiazinan-4-yl)-[(1S,2S,3S,4R)-3-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]-2-bicyclo[2.2.1]heptanyl]methanone
CID 171336832
(2S,3S)-3-(pyridin-3-ylmethylcarbamoyl)bicyclo[2.2.2]octane-2-carboxylic acid
CID 40636476
N-(pyridin-3-ylmethyl)adamantane-2-carboxamide
CID 46532026
1-N-benzyl-4-N-(pyridin-3-ylmethyl)cyclohexane-1,4-dicarboxamide
CID 109147891
(2R)-N-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]oxolane-2-carboxamide
CID 51725557
(1S,2S,3S,4R)-N-[(4-chlorophenyl)methyl]-3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptane-2-carboxamide
CID 171337048
(1S,2S,3S,4R)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-[(1-methylpyrazol-4-yl)methyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 171336960
(1R,2S,3S,4R)-3-(pyridin-3-ylmethylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 98211060
(1R,2R,3R,4R)-3-(pyridin-3-ylmethylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 124715252

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4R)-3-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]-N-(pyridin-3-ylmethyl)bicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1S,2S,3S,4R)-3-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]-N-(pyridin-3-ylmethyl)bicyclo[2.2.1]heptane-2-carboxamide (CID 171336851) is (1S,2S,3S,4R)-3-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]-N-(pyridin-3-ylmethyl)bicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1S,2S,3S,4R)-3-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]-N-(pyridin-3-ylmethyl)bicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1S,2S,3S,4R)-3-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]-N-(pyridin-3-ylmethyl)bicyclo[2.2.1]heptane-2-carboxamide is O=C(NCc1cccnc1)[C@H]1[C@H]2CC[C@H](C2)[C@@H]1c1nc(COc2ccccc2)no1.
What is the InChIKey of (1S,2S,3S,4R)-3-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]-N-(pyridin-3-ylmethyl)bicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is HEEKTMQRLKRHIL-JWWGGVBKSA-N. The full InChI is InChI=1S/C23H24N4O3/c28-22(25-13-15-5-4-10-24-12-15)20-16-8-9-17(11-16)21(20)23-26-19(27-30-23)14-29-18-6-2-1-3-7-18/h1-7,10,12,16-17,20-21H,8-9,11,13-14H2,(H,25,28)/t16-,17+,20-,21-/m0/s1.
What are the key properties of (1S,2S,3S,4R)-3-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]-N-(pyridin-3-ylmethyl)bicyclo[2.2.1]heptane-2-carboxamide?
(1S,2S,3S,4R)-3-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]-N-(pyridin-3-ylmethyl)bicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 404.47 g/mol, XLogP of 3.49, 7 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-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]-N-(pyridin-3-ylmethyl)bicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 171336851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).