4-methoxy-N-[5-[5-[(2S)-1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]benzamide

C25H24N6O3 — CID 51136889

IUPAC4-methoxy-N-[5-[5-[(2S)-1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]benzamide
SMILESCOc1ccc(C(=O)Nc2ccc(-c3noc([C@@H]4CCCN4Cc4ccncc4)n3)cn2)cc1
InChIInChI=1S/C25H24N6O3/c1-33-20-7-4-18(5-8-20)24(32)28-22-9-6-19(15-27-22)23-29-25(34-30-23)21-3-2-14-31(21)16-17-10-12-26-13-11-17/h4-13,15,21H,2-3,14,16H2,1H3,(H,27,28,32)/t21-/m0/s1
InChIKeyCQAZUQGTSRMLKW-NRFANRHFSA-N
MW456.51 g/mol
LogP4.12
Rot. Bonds7

About 4-methoxy-N-[5-[5-[(2S)-1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]benzamide

4-methoxy-N-[5-[5-[(2S)-1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]benzamide (PubChem CID 51136889) has the molecular formula C25H24N6O3 and a molecular weight of 456.51 g/mol. Its IUPAC name is 4-methoxy-N-[5-[5-[(2S)-1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-methoxy-N-[5-[5-[(2S)-1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]benzamide
PubChem CID51136889
Molecular FormulaC25H24N6O3
Molecular Weight456.51 g/mol
Exact Mass456.19
IUPAC Name4-methoxy-N-[5-[5-[(2S)-1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]benzamide
SMILESCOc1ccc(C(=O)Nc2ccc(-c3noc([C@@H]4CCCN4Cc4ccncc4)n3)cn2)cc1
InChIInChI=1S/C25H24N6O3/c1-33-20-7-4-18(5-8-20)24(32)28-22-9-6-19(15-27-22)23-29-25(34-30-23)21-3-2-14-31(21)16-17-10-12-26-13-11-17/h4-13,15,21H,2-3,14,16H2,1H3,(H,27,28,32)/t21-/m0/s1
InChIKeyCQAZUQGTSRMLKW-NRFANRHFSA-N
XLogP4.12
TPSA106.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.51
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[5-[5-[(2S)-1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]benzamide?
The IUPAC name of 4-methoxy-N-[5-[5-[(2S)-1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]benzamide (CID 51136889) is 4-methoxy-N-[5-[5-[(2S)-1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]benzamide.
What is the SMILES notation for 4-methoxy-N-[5-[5-[(2S)-1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]benzamide?
The canonical SMILES for 4-methoxy-N-[5-[5-[(2S)-1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]benzamide is COc1ccc(C(=O)Nc2ccc(-c3noc([C@@H]4CCCN4Cc4ccncc4)n3)cn2)cc1.
What is the InChIKey of 4-methoxy-N-[5-[5-[(2S)-1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]benzamide?
The InChIKey is CQAZUQGTSRMLKW-NRFANRHFSA-N. The full InChI is InChI=1S/C25H24N6O3/c1-33-20-7-4-18(5-8-20)24(32)28-22-9-6-19(15-27-22)23-29-25(34-30-23)21-3-2-14-31(21)16-17-10-12-26-13-11-17/h4-13,15,21H,2-3,14,16H2,1H3,(H,27,28,32)/t21-/m0/s1.
What are the key properties of 4-methoxy-N-[5-[5-[(2S)-1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]benzamide?
4-methoxy-N-[5-[5-[(2S)-1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]benzamide has a molecular weight of 456.51 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[5-[5-[(2S)-1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]benzamide is sourced from PubChem (CID 51136889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).