(3R,4R)-1-[5-bromo-3-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-4-(cyclohexylamino)piperidin-3-ol

C20H28BrN5O2 — CID 118263699

IUPAC(3R,4R)-1-[5-bromo-3-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-4-(cyclohexylamino)piperidin-3-ol
SMILESCCc1noc(-c2cc(Br)cnc2N2CC[C@@H](NC3CCCCC3)[C@H](O)C2)n1
InChIInChI=1S/C20H28BrN5O2/c1-2-18-24-20(28-25-18)15-10-13(21)11-22-19(15)26-9-8-16(17(27)12-26)23-14-6-4-3-5-7-14/h10-11,14,16-17,23,27H,2-9,12H2,1H3/t16-,17-/m1/s1
InChIKeyQLZOWKYXONSWRP-IAGOWNOFSA-N
MW450.38 g/mol
LogP3.32
Rot. Bonds5

About (3R,4R)-1-[5-bromo-3-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-4-(cyclohexylamino)piperidin-3-ol

(3R,4R)-1-[5-bromo-3-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-4-(cyclohexylamino)piperidin-3-ol (PubChem CID 118263699) has the molecular formula C20H28BrN5O2 and a molecular weight of 450.38 g/mol. Its IUPAC name is (3R,4R)-1-[5-bromo-3-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-4-(cyclohexylamino)piperidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-1-[5-bromo-3-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-4-(cyclohexylamino)piperidin-3-ol
PubChem CID118263699
Molecular FormulaC20H28BrN5O2
Molecular Weight450.38 g/mol
Exact Mass449.14
IUPAC Name(3R,4R)-1-[5-bromo-3-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-4-(cyclohexylamino)piperidin-3-ol
SMILESCCc1noc(-c2cc(Br)cnc2N2CC[C@@H](NC3CCCCC3)[C@H](O)C2)n1
InChIInChI=1S/C20H28BrN5O2/c1-2-18-24-20(28-25-18)15-10-13(21)11-22-19(15)26-9-8-16(17(27)12-26)23-14-6-4-3-5-7-14/h10-11,14,16-17,23,27H,2-9,12H2,1H3/t16-,17-/m1/s1
InChIKeyQLZOWKYXONSWRP-IAGOWNOFSA-N
XLogP3.32
TPSA87.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.38
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[5-bromo-3-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-4-(cyclohexylamino)piperidin-3-ol?
The IUPAC name of (3R,4R)-1-[5-bromo-3-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-4-(cyclohexylamino)piperidin-3-ol (CID 118263699) is (3R,4R)-1-[5-bromo-3-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-4-(cyclohexylamino)piperidin-3-ol.
What is the SMILES notation for (3R,4R)-1-[5-bromo-3-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-4-(cyclohexylamino)piperidin-3-ol?
The canonical SMILES for (3R,4R)-1-[5-bromo-3-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-4-(cyclohexylamino)piperidin-3-ol is CCc1noc(-c2cc(Br)cnc2N2CC[C@@H](NC3CCCCC3)[C@H](O)C2)n1.
What is the InChIKey of (3R,4R)-1-[5-bromo-3-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-4-(cyclohexylamino)piperidin-3-ol?
The InChIKey is QLZOWKYXONSWRP-IAGOWNOFSA-N. The full InChI is InChI=1S/C20H28BrN5O2/c1-2-18-24-20(28-25-18)15-10-13(21)11-22-19(15)26-9-8-16(17(27)12-26)23-14-6-4-3-5-7-14/h10-11,14,16-17,23,27H,2-9,12H2,1H3/t16-,17-/m1/s1.
What are the key properties of (3R,4R)-1-[5-bromo-3-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-4-(cyclohexylamino)piperidin-3-ol?
(3R,4R)-1-[5-bromo-3-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-4-(cyclohexylamino)piperidin-3-ol has a molecular weight of 450.38 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[5-bromo-3-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-4-(cyclohexylamino)piperidin-3-ol is sourced from PubChem (CID 118263699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).