[(3S)-3-[5-[(3-methoxyphenyl)methyl]-1,3-oxazol-2-yl]-3-methylpiperidin-1-yl]-(1-methylpyrazol-4-yl)methanone

C22H26N4O3 — CID 124992944

About [(3S)-3-[5-[(3-methoxyphenyl)methyl]-1,3-oxazol-2-yl]-3-methylpiperidin-1-yl]-(1-methylpyrazol-4-yl)methanone

[(3S)-3-[5-[(3-methoxyphenyl)methyl]-1,3-oxazol-2-yl]-3-methylpiperidin-1-yl]-(1-methylpyrazol-4-yl)methanone (PubChem CID 124992944) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is [(3S)-3-[5-[(3-methoxyphenyl)methyl]-1,3-oxazol-2-yl]-3-methylpiperidin-1-yl]-(1-methylpyrazol-4-yl)methanone.

Molecular Properties

• Compound Name: [(3S)-3-[5-[(3-methoxyphenyl)methyl]-1,3-oxazol-2-yl]-3-methylpiperidin-1-yl]-(1-methylpyrazol-4-yl)methanone
• PubChem CID: 124992944
• Molecular Formula: C22H26N4O3
• Molecular Weight: 394.48 g/mol
• Exact Mass: 394.20
• IUPAC Name: [(3S)-3-[5-[(3-methoxyphenyl)methyl]-1,3-oxazol-2-yl]-3-methylpiperidin-1-yl]-(1-methylpyrazol-4-yl)methanone
• SMILES: COc1cccc(Cc2cnc([C@@]3(C)CCCN(C(=O)c4cnn(C)c4)C3)o2)c1
• InChI: InChI=1S/C22H26N4O3/c1-22(8-5-9-26(15-22)20(27)17-12-24-25(2)14-17)21-23-13-19(29-21)11-16-6-4-7-18(10-16)28-3/h4,6-7,10,12-14H,5,8-9,11,15H2,1-3H3/t22-/m0/s1
• InChIKey: PUDZORCEYUUVGL-QFIPXVFZSA-N
• XLogP: 3.20
• TPSA: 73.39 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.48
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[5-[(3-methoxyphenyl)methyl]-1,3-oxazol-2-yl]-3-methylpiperidin-1-yl]-(1-methylpyrazol-4-yl)methanone?

The IUPAC name of [(3S)-3-[5-[(3-methoxyphenyl)methyl]-1,3-oxazol-2-yl]-3-methylpiperidin-1-yl]-(1-methylpyrazol-4-yl)methanone (CID 124992944) is [(3S)-3-[5-[(3-methoxyphenyl)methyl]-1,3-oxazol-2-yl]-3-methylpiperidin-1-yl]-(1-methylpyrazol-4-yl)methanone.

What is the SMILES notation for [(3S)-3-[5-[(3-methoxyphenyl)methyl]-1,3-oxazol-2-yl]-3-methylpiperidin-1-yl]-(1-methylpyrazol-4-yl)methanone?

The canonical SMILES for [(3S)-3-[5-[(3-methoxyphenyl)methyl]-1,3-oxazol-2-yl]-3-methylpiperidin-1-yl]-(1-methylpyrazol-4-yl)methanone is COc1cccc(Cc2cnc([C@@]3(C)CCCN(C(=O)c4cnn(C)c4)C3)o2)c1.

What is the InChIKey of [(3S)-3-[5-[(3-methoxyphenyl)methyl]-1,3-oxazol-2-yl]-3-methylpiperidin-1-yl]-(1-methylpyrazol-4-yl)methanone?

The InChIKey is PUDZORCEYUUVGL-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H26N4O3/c1-22(8-5-9-26(15-22)20(27)17-12-24-25(2)14-17)21-23-13-19(29-21)11-16-6-4-7-18(10-16)28-3/h4,6-7,10,12-14H,5,8-9,11,15H2,1-3H3/t22-/m0/s1.

What are the key properties of [(3S)-3-[5-[(3-methoxyphenyl)methyl]-1,3-oxazol-2-yl]-3-methylpiperidin-1-yl]-(1-methylpyrazol-4-yl)methanone?

[(3S)-3-[5-[(3-methoxyphenyl)methyl]-1,3-oxazol-2-yl]-3-methylpiperidin-1-yl]-(1-methylpyrazol-4-yl)methanone has a molecular weight of 394.48 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-[5-[(3-methoxyphenyl)methyl]-1,3-oxazol-2-yl]-3-methylpiperidin-1-yl]-(1-methylpyrazol-4-yl)methanone is sourced from PubChem (CID 124992944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).