[6-[3-[(2S)-azepan-2-yl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]-pyrrolidin-1-ylmethanone

C18H23N5O2 — CID 97345756

IUPAC[6-[3-[(2S)-azepan-2-yl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1cccc(-c2nc([C@@H]3CCCCCN3)no2)n1)N1CCCC1
InChIInChI=1S/C18H23N5O2/c24-18(23-11-4-5-12-23)15-9-6-8-14(20-15)17-21-16(22-25-17)13-7-2-1-3-10-19-13/h6,8-9,13,19H,1-5,7,10-12H2/t13-/m0/s1
InChIKeyQXYXPICWRDTIMC-ZDUSSCGKSA-N
MW341.41 g/mol
LogP2.57
Rot. Bonds3

About [6-[3-[(2S)-azepan-2-yl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]-pyrrolidin-1-ylmethanone

[6-[3-[(2S)-azepan-2-yl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]-pyrrolidin-1-ylmethanone (PubChem CID 97345756) has the molecular formula C18H23N5O2 and a molecular weight of 341.41 g/mol. Its IUPAC name is [6-[3-[(2S)-azepan-2-yl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[6-[3-[(2S)-azepan-2-yl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]-pyrrolidin-1-ylmethanone
PubChem CID97345756
Molecular FormulaC18H23N5O2
Molecular Weight341.41 g/mol
Exact Mass341.19
IUPAC Name[6-[3-[(2S)-azepan-2-yl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1cccc(-c2nc([C@@H]3CCCCCN3)no2)n1)N1CCCC1
InChIInChI=1S/C18H23N5O2/c24-18(23-11-4-5-12-23)15-9-6-8-14(20-15)17-21-16(22-25-17)13-7-2-1-3-10-19-13/h6,8-9,13,19H,1-5,7,10-12H2/t13-/m0/s1
InChIKeyQXYXPICWRDTIMC-ZDUSSCGKSA-N
XLogP2.57
TPSA84.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [6-[3-[(2S)-azepan-2-yl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [6-[3-[(2S)-azepan-2-yl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]-pyrrolidin-1-ylmethanone (CID 97345756) is [6-[3-[(2S)-azepan-2-yl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [6-[3-[(2S)-azepan-2-yl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [6-[3-[(2S)-azepan-2-yl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]-pyrrolidin-1-ylmethanone is O=C(c1cccc(-c2nc([C@@H]3CCCCCN3)no2)n1)N1CCCC1.
What is the InChIKey of [6-[3-[(2S)-azepan-2-yl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]-pyrrolidin-1-ylmethanone?
The InChIKey is QXYXPICWRDTIMC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H23N5O2/c24-18(23-11-4-5-12-23)15-9-6-8-14(20-15)17-21-16(22-25-17)13-7-2-1-3-10-19-13/h6,8-9,13,19H,1-5,7,10-12H2/t13-/m0/s1.
What are the key properties of [6-[3-[(2S)-azepan-2-yl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]-pyrrolidin-1-ylmethanone?
[6-[3-[(2S)-azepan-2-yl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]-pyrrolidin-1-ylmethanone has a molecular weight of 341.41 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[3-[(2S)-azepan-2-yl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 97345756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).