(2S)-1-[cyclopropylmethyl-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol

C29H37N3O3 — CID 93222514

About (2S)-1-[cyclopropylmethyl-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol

(2S)-1-[cyclopropylmethyl-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol (PubChem CID 93222514) has the molecular formula C29H37N3O3 and a molecular weight of 475.63 g/mol. Its IUPAC name is (2S)-1-[cyclopropylmethyl-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-[cyclopropylmethyl-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol
• PubChem CID: 93222514
• Molecular Formula: C29H37N3O3
• Molecular Weight: 475.63 g/mol
• Exact Mass: 475.28
• IUPAC Name: (2S)-1-[cyclopropylmethyl-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol
• SMILES: Cc1ccccc1OC[C@@H](O)CN(Cc1c(-c2ccccc2)noc1N1CCCCC1)CC1CC1
• InChI: InChI=1S/C29H37N3O3/c1-22-10-6-7-13-27(22)34-21-25(33)19-31(18-23-14-15-23)20-26-28(24-11-4-2-5-12-24)30-35-29(26)32-16-8-3-9-17-32/h2,4-7,10-13,23,25,33H,3,8-9,14-21H2,1H3/t25-/m0/s1
• InChIKey: AEBKMWIKAWLQKO-VWLOTQADSA-N
• XLogP: 5.29
• TPSA: 61.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.63
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[cyclopropylmethyl-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol?

The IUPAC name of (2S)-1-[cyclopropylmethyl-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol (CID 93222514) is (2S)-1-[cyclopropylmethyl-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol.

What is the SMILES notation for (2S)-1-[cyclopropylmethyl-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol?

The canonical SMILES for (2S)-1-[cyclopropylmethyl-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol is Cc1ccccc1OC[C@@H](O)CN(Cc1c(-c2ccccc2)noc1N1CCCCC1)CC1CC1.

What is the InChIKey of (2S)-1-[cyclopropylmethyl-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol?

The InChIKey is AEBKMWIKAWLQKO-VWLOTQADSA-N. The full InChI is InChI=1S/C29H37N3O3/c1-22-10-6-7-13-27(22)34-21-25(33)19-31(18-23-14-15-23)20-26-28(24-11-4-2-5-12-24)30-35-29(26)32-16-8-3-9-17-32/h2,4-7,10-13,23,25,33H,3,8-9,14-21H2,1H3/t25-/m0/s1.

What are the key properties of (2S)-1-[cyclopropylmethyl-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol?

(2S)-1-[cyclopropylmethyl-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol has a molecular weight of 475.63 g/mol, XLogP of 5.29, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[cyclopropylmethyl-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol is sourced from PubChem (CID 93222514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).