(2S)-1-[2-methoxy-5-[[(3-propan-2-yl-1,2-oxazol-5-yl)methylamino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol

C23H35N3O4 — CID 42591294

About (2S)-1-[2-methoxy-5-[[(3-propan-2-yl-1,2-oxazol-5-yl)methylamino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol

(2S)-1-[2-methoxy-5-[[(3-propan-2-yl-1,2-oxazol-5-yl)methylamino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol (PubChem CID 42591294) has the molecular formula C23H35N3O4 and a molecular weight of 417.55 g/mol. Its IUPAC name is (2S)-1-[2-methoxy-5-[[(3-propan-2-yl-1,2-oxazol-5-yl)methylamino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-[2-methoxy-5-[[(3-propan-2-yl-1,2-oxazol-5-yl)methylamino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
• PubChem CID: 42591294
• Molecular Formula: C23H35N3O4
• Molecular Weight: 417.55 g/mol
• Exact Mass: 417.26
• IUPAC Name: (2S)-1-[2-methoxy-5-[[(3-propan-2-yl-1,2-oxazol-5-yl)methylamino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
• SMILES: COc1ccc(CNCc2cc(C(C)C)no2)cc1OC[C@@H](O)CN1CCCCC1
• InChI: InChI=1S/C23H35N3O4/c1-17(2)21-12-20(30-25-21)14-24-13-18-7-8-22(28-3)23(11-18)29-16-19(27)15-26-9-5-4-6-10-26/h7-8,11-12,17,19,24,27H,4-6,9-10,13-16H2,1-3H3/t19-/m0/s1
• InChIKey: YNNCTTPZHGSGFF-IBGZPJMESA-N
• XLogP: 3.32
• TPSA: 79.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.55
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-methoxy-5-[[(3-propan-2-yl-1,2-oxazol-5-yl)methylamino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol?

The IUPAC name of (2S)-1-[2-methoxy-5-[[(3-propan-2-yl-1,2-oxazol-5-yl)methylamino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol (CID 42591294) is (2S)-1-[2-methoxy-5-[[(3-propan-2-yl-1,2-oxazol-5-yl)methylamino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol.

What is the SMILES notation for (2S)-1-[2-methoxy-5-[[(3-propan-2-yl-1,2-oxazol-5-yl)methylamino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol?

The canonical SMILES for (2S)-1-[2-methoxy-5-[[(3-propan-2-yl-1,2-oxazol-5-yl)methylamino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol is COc1ccc(CNCc2cc(C(C)C)no2)cc1OC[C@@H](O)CN1CCCCC1.

What is the InChIKey of (2S)-1-[2-methoxy-5-[[(3-propan-2-yl-1,2-oxazol-5-yl)methylamino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol?

The InChIKey is YNNCTTPZHGSGFF-IBGZPJMESA-N. The full InChI is InChI=1S/C23H35N3O4/c1-17(2)21-12-20(30-25-21)14-24-13-18-7-8-22(28-3)23(11-18)29-16-19(27)15-26-9-5-4-6-10-26/h7-8,11-12,17,19,24,27H,4-6,9-10,13-16H2,1-3H3/t19-/m0/s1.

What are the key properties of (2S)-1-[2-methoxy-5-[[(3-propan-2-yl-1,2-oxazol-5-yl)methylamino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol?

(2S)-1-[2-methoxy-5-[[(3-propan-2-yl-1,2-oxazol-5-yl)methylamino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol has a molecular weight of 417.55 g/mol, XLogP of 3.32, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[2-methoxy-5-[[(3-propan-2-yl-1,2-oxazol-5-yl)methylamino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol is sourced from PubChem (CID 42591294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).