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

C27H27N5O3 — CID 51136892

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

4-methoxy-N-[5-[5-[(2S)-1-[(2-methylphenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]benzamide (PubChem CID 51136892) has the molecular formula C27H27N5O3 and a molecular weight of 469.55 g/mol. Its IUPAC name is 4-methoxy-N-[5-[5-[(2S)-1-[(2-methylphenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 4-methoxy-N-[5-[5-[(2S)-1-[(2-methylphenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]benzamide
• PubChem CID: 51136892
• Molecular Formula: C27H27N5O3
• Molecular Weight: 469.55 g/mol
• Exact Mass: 469.21
• IUPAC Name: 4-methoxy-N-[5-[5-[(2S)-1-[(2-methylphenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]benzamide
• SMILES: COc1ccc(C(=O)Nc2ccc(-c3noc([C@@H]4CCCN4Cc4ccccc4C)n3)cn2)cc1
• InChI: InChI=1S/C27H27N5O3/c1-18-6-3-4-7-21(18)17-32-15-5-8-23(32)27-30-25(31-35-27)20-11-14-24(28-16-20)29-26(33)19-9-12-22(34-2)13-10-19/h3-4,6-7,9-14,16,23H,5,8,15,17H2,1-2H3,(H,28,29,33)/t23-/m0/s1
• InChIKey: PJDORSYHNGTMJZ-QHCPKHFHSA-N
• XLogP: 5.04
• TPSA: 93.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.55
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[5-[5-[(2S)-1-[(2-methylphenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]benzamide?

The IUPAC name of 4-methoxy-N-[5-[5-[(2S)-1-[(2-methylphenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]benzamide (CID 51136892) is 4-methoxy-N-[5-[5-[(2S)-1-[(2-methylphenyl)methyl]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-[(2-methylphenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]benzamide?

The canonical SMILES for 4-methoxy-N-[5-[5-[(2S)-1-[(2-methylphenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]benzamide is COc1ccc(C(=O)Nc2ccc(-c3noc([C@@H]4CCCN4Cc4ccccc4C)n3)cn2)cc1.

What is the InChIKey of 4-methoxy-N-[5-[5-[(2S)-1-[(2-methylphenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]benzamide?

The InChIKey is PJDORSYHNGTMJZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H27N5O3/c1-18-6-3-4-7-21(18)17-32-15-5-8-23(32)27-30-25(31-35-27)20-11-14-24(28-16-20)29-26(33)19-9-12-22(34-2)13-10-19/h3-4,6-7,9-14,16,23H,5,8,15,17H2,1-2H3,(H,28,29,33)/t23-/m0/s1.

What are the key properties of 4-methoxy-N-[5-[5-[(2S)-1-[(2-methylphenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]benzamide?

4-methoxy-N-[5-[5-[(2S)-1-[(2-methylphenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]benzamide has a molecular weight of 469.55 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methoxy-N-[5-[5-[(2S)-1-[(2-methylphenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]benzamide is sourced from PubChem (CID 51136892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).