(2S)-1-(2-methoxyphenyl)-N-[(S)-oxan-4-yl-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]propan-2-amine

C21H31N3O3 — CID 129341816

About (2S)-1-(2-methoxyphenyl)-N-[(S)-oxan-4-yl-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]propan-2-amine

(2S)-1-(2-methoxyphenyl)-N-[(S)-oxan-4-yl-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]propan-2-amine (PubChem CID 129341816) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is (2S)-1-(2-methoxyphenyl)-N-[(S)-oxan-4-yl-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]propan-2-amine.

Molecular Properties

• Compound Name: (2S)-1-(2-methoxyphenyl)-N-[(S)-oxan-4-yl-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]propan-2-amine
• PubChem CID: 129341816
• Molecular Formula: C21H31N3O3
• Molecular Weight: 373.50 g/mol
• Exact Mass: 373.24
• IUPAC Name: (2S)-1-(2-methoxyphenyl)-N-[(S)-oxan-4-yl-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]propan-2-amine
• SMILES: COc1ccccc1C[C@H](C)N[C@H](c1nc(C(C)C)no1)C1CCOCC1
• InChI: InChI=1S/C21H31N3O3/c1-14(2)20-23-21(27-24-20)19(16-9-11-26-12-10-16)22-15(3)13-17-7-5-6-8-18(17)25-4/h5-8,14-16,19,22H,9-13H2,1-4H3/t15-,19-/m0/s1
• InChIKey: ZIKMXROYNBHQRX-KXBFYZLASA-N
• XLogP: 3.89
• TPSA: 69.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	373.50
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-methoxyphenyl)-N-[(S)-oxan-4-yl-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]propan-2-amine?

The IUPAC name of (2S)-1-(2-methoxyphenyl)-N-[(S)-oxan-4-yl-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]propan-2-amine (CID 129341816) is (2S)-1-(2-methoxyphenyl)-N-[(S)-oxan-4-yl-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]propan-2-amine.

What is the SMILES notation for (2S)-1-(2-methoxyphenyl)-N-[(S)-oxan-4-yl-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]propan-2-amine?

The canonical SMILES for (2S)-1-(2-methoxyphenyl)-N-[(S)-oxan-4-yl-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]propan-2-amine is COc1ccccc1C[C@H](C)N[C@H](c1nc(C(C)C)no1)C1CCOCC1.

What is the InChIKey of (2S)-1-(2-methoxyphenyl)-N-[(S)-oxan-4-yl-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]propan-2-amine?

The InChIKey is ZIKMXROYNBHQRX-KXBFYZLASA-N. The full InChI is InChI=1S/C21H31N3O3/c1-14(2)20-23-21(27-24-20)19(16-9-11-26-12-10-16)22-15(3)13-17-7-5-6-8-18(17)25-4/h5-8,14-16,19,22H,9-13H2,1-4H3/t15-,19-/m0/s1.

What are the key properties of (2S)-1-(2-methoxyphenyl)-N-[(S)-oxan-4-yl-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]propan-2-amine?

(2S)-1-(2-methoxyphenyl)-N-[(S)-oxan-4-yl-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]propan-2-amine has a molecular weight of 373.50 g/mol, XLogP of 3.89, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-(2-methoxyphenyl)-N-[(S)-oxan-4-yl-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]propan-2-amine is sourced from PubChem (CID 129341816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).