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

C22H27N3O3 — CID 171336847

IUPAC(1S,2S,3S,4R)-N-cyclopentyl-3-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(NC1CCCC1)[C@H]1[C@H]2CC[C@H](C2)[C@@H]1c1nc(COc2ccccc2)no1
InChIInChI=1S/C22H27N3O3/c26-21(23-16-6-4-5-7-16)19-14-10-11-15(12-14)20(19)22-24-18(25-28-22)13-27-17-8-2-1-3-9-17/h1-3,8-9,14-16,19-20H,4-7,10-13H2,(H,23,26)/t14-,15+,19-,20-/m0/s1
InChIKeyUJTJSCFWQMDGTR-VZJWBNGJSA-N
MW381.48 g/mol
LogP3.84
Rot. Bonds6

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

(1S,2S,3S,4R)-N-cyclopentyl-3-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 171336847) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is (1S,2S,3S,4R)-N-cyclopentyl-3-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1S,2S,3S,4R)-N-cyclopentyl-3-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptane-2-carboxamide
PubChem CID171336847
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name(1S,2S,3S,4R)-N-cyclopentyl-3-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(NC1CCCC1)[C@H]1[C@H]2CC[C@H](C2)[C@@H]1c1nc(COc2ccccc2)no1
InChIInChI=1S/C22H27N3O3/c26-21(23-16-6-4-5-7-16)19-14-10-11-15(12-14)20(19)22-24-18(25-28-22)13-27-17-8-2-1-3-9-17/h1-3,8-9,14-16,19-20H,4-7,10-13H2,(H,23,26)/t14-,15+,19-,20-/m0/s1
InChIKeyUJTJSCFWQMDGTR-VZJWBNGJSA-N
XLogP3.84
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4R)-N-cyclopentyl-3-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1S,2S,3S,4R)-N-cyclopentyl-3-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptane-2-carboxamide (CID 171336847) is (1S,2S,3S,4R)-N-cyclopentyl-3-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1S,2S,3S,4R)-N-cyclopentyl-3-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1S,2S,3S,4R)-N-cyclopentyl-3-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptane-2-carboxamide is O=C(NC1CCCC1)[C@H]1[C@H]2CC[C@H](C2)[C@@H]1c1nc(COc2ccccc2)no1.
What is the InChIKey of (1S,2S,3S,4R)-N-cyclopentyl-3-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is UJTJSCFWQMDGTR-VZJWBNGJSA-N. The full InChI is InChI=1S/C22H27N3O3/c26-21(23-16-6-4-5-7-16)19-14-10-11-15(12-14)20(19)22-24-18(25-28-22)13-27-17-8-2-1-3-9-17/h1-3,8-9,14-16,19-20H,4-7,10-13H2,(H,23,26)/t14-,15+,19-,20-/m0/s1.
What are the key properties of (1S,2S,3S,4R)-N-cyclopentyl-3-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptane-2-carboxamide?
(1S,2S,3S,4R)-N-cyclopentyl-3-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 381.48 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4R)-N-cyclopentyl-3-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 171336847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).