[(2S)-2-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]methanone

C27H28N4O4 — CID 129453951

About [(2S)-2-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]methanone

[(2S)-2-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]methanone (PubChem CID 129453951) has the molecular formula C27H28N4O4 and a molecular weight of 472.55 g/mol. Its IUPAC name is [(2S)-2-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]methanone.

Molecular Properties

• Compound Name: [(2S)-2-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]methanone
• PubChem CID: 129453951
• Molecular Formula: C27H28N4O4
• Molecular Weight: 472.55 g/mol
• Exact Mass: 472.21
• IUPAC Name: [(2S)-2-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]methanone
• SMILES: COc1cccc(-c2cc(C(=O)N3CCCC[C@H]3c3ncc(Cc4ccccc4OC)o3)[nH]n2)c1
• InChI: InChI=1S/C27H28N4O4/c1-33-20-10-7-9-18(14-20)22-16-23(30-29-22)27(32)31-13-6-5-11-24(31)26-28-17-21(35-26)15-19-8-3-4-12-25(19)34-2/h3-4,7-10,12,14,16-17,24H,5-6,11,13,15H2,1-2H3,(H,29,30)/t24-/m0/s1
• InChIKey: CHMDDIFWYJLWCC-DEOSSOPVSA-N
• XLogP: 5.04
• TPSA: 93.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.55
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]methanone?

The IUPAC name of [(2S)-2-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]methanone (CID 129453951) is [(2S)-2-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]methanone.

What is the SMILES notation for [(2S)-2-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]methanone?

The canonical SMILES for [(2S)-2-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]methanone is COc1cccc(-c2cc(C(=O)N3CCCC[C@H]3c3ncc(Cc4ccccc4OC)o3)[nH]n2)c1.

What is the InChIKey of [(2S)-2-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]methanone?

The InChIKey is CHMDDIFWYJLWCC-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H28N4O4/c1-33-20-10-7-9-18(14-20)22-16-23(30-29-22)27(32)31-13-6-5-11-24(31)26-28-17-21(35-26)15-19-8-3-4-12-25(19)34-2/h3-4,7-10,12,14,16-17,24H,5-6,11,13,15H2,1-2H3,(H,29,30)/t24-/m0/s1.

What are the key properties of [(2S)-2-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]methanone?

[(2S)-2-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]methanone has a molecular weight of 472.55 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]methanone is sourced from PubChem (CID 129453951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).