4-[[(1R,2S)-2-hydroxy-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]propyl]amino]-2-iodo-3-methylbenzonitrile

C20H19IN4O3 — CID 70671953

About 4-[[(1R,2S)-2-hydroxy-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]propyl]amino]-2-iodo-3-methylbenzonitrile

4-[[(1R,2S)-2-hydroxy-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]propyl]amino]-2-iodo-3-methylbenzonitrile (PubChem CID 70671953) has the molecular formula C20H19IN4O3 and a molecular weight of 490.30 g/mol. Its IUPAC name is 4-[[(1R,2S)-2-hydroxy-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]propyl]amino]-2-iodo-3-methylbenzonitrile.

Molecular Properties

• Compound Name: 4-[[(1R,2S)-2-hydroxy-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]propyl]amino]-2-iodo-3-methylbenzonitrile
• PubChem CID: 70671953
• Molecular Formula: C20H19IN4O3
• Molecular Weight: 490.30 g/mol
• Exact Mass: 490.05
• IUPAC Name: 4-[[(1R,2S)-2-hydroxy-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]propyl]amino]-2-iodo-3-methylbenzonitrile
• SMILES: COc1ccc(-c2nnc([C@H](Nc3ccc(C#N)c(I)c3C)[C@H](C)O)o2)cc1
• InChI: InChI=1S/C20H19IN4O3/c1-11-16(9-6-14(10-22)17(11)21)23-18(12(2)26)20-25-24-19(28-20)13-4-7-15(27-3)8-5-13/h4-9,12,18,23,26H,1-3H3/t12-,18+/m0/s1
• InChIKey: XAPVORHUGDQPFP-KPZWWZAWSA-N
• XLogP: 4.06
• TPSA: 104.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.30
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,2S)-2-hydroxy-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]propyl]amino]-2-iodo-3-methylbenzonitrile?

The IUPAC name of 4-[[(1R,2S)-2-hydroxy-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]propyl]amino]-2-iodo-3-methylbenzonitrile (CID 70671953) is 4-[[(1R,2S)-2-hydroxy-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]propyl]amino]-2-iodo-3-methylbenzonitrile.

What is the SMILES notation for 4-[[(1R,2S)-2-hydroxy-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]propyl]amino]-2-iodo-3-methylbenzonitrile?

The canonical SMILES for 4-[[(1R,2S)-2-hydroxy-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]propyl]amino]-2-iodo-3-methylbenzonitrile is COc1ccc(-c2nnc([C@H](Nc3ccc(C#N)c(I)c3C)[C@H](C)O)o2)cc1.

What is the InChIKey of 4-[[(1R,2S)-2-hydroxy-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]propyl]amino]-2-iodo-3-methylbenzonitrile?

The InChIKey is XAPVORHUGDQPFP-KPZWWZAWSA-N. The full InChI is InChI=1S/C20H19IN4O3/c1-11-16(9-6-14(10-22)17(11)21)23-18(12(2)26)20-25-24-19(28-20)13-4-7-15(27-3)8-5-13/h4-9,12,18,23,26H,1-3H3/t12-,18+/m0/s1.

What are the key properties of 4-[[(1R,2S)-2-hydroxy-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]propyl]amino]-2-iodo-3-methylbenzonitrile?

4-[[(1R,2S)-2-hydroxy-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]propyl]amino]-2-iodo-3-methylbenzonitrile has a molecular weight of 490.30 g/mol, XLogP of 4.06, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1R,2S)-2-hydroxy-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]propyl]amino]-2-iodo-3-methylbenzonitrile is sourced from PubChem (CID 70671953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).