4-(3-methoxypropyl)-6-[[(3R,4S,5S)-4-[4-(3-methylsulfanylphenoxy)phenyl]-5-nitrosopiperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazine

C31H37N3O5S — CID 143300168

About 4-(3-methoxypropyl)-6-[[(3R,4S,5S)-4-[4-(3-methylsulfanylphenoxy)phenyl]-5-nitrosopiperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazine

4-(3-methoxypropyl)-6-[[(3R,4S,5S)-4-[4-(3-methylsulfanylphenoxy)phenyl]-5-nitrosopiperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazine (PubChem CID 143300168) has the molecular formula C31H37N3O5S and a molecular weight of 563.72 g/mol. Its IUPAC name is 4-(3-methoxypropyl)-6-[[(3R,4S,5S)-4-[4-(3-methylsulfanylphenoxy)phenyl]-5-nitrosopiperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

• Compound Name: 4-(3-methoxypropyl)-6-[[(3R,4S,5S)-4-[4-(3-methylsulfanylphenoxy)phenyl]-5-nitrosopiperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazine
• PubChem CID: 143300168
• Molecular Formula: C31H37N3O5S
• Molecular Weight: 563.72 g/mol
• Exact Mass: 563.25
• IUPAC Name: 4-(3-methoxypropyl)-6-[[(3R,4S,5S)-4-[4-(3-methylsulfanylphenoxy)phenyl]-5-nitrosopiperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazine
• SMILES: COCCCN1CCOc2ccc(CO[C@H]3CNC[C@@H](N=O)[C@@H]3c3ccc(Oc4cccc(SC)c4)cc3)cc21
• InChI: InChI=1S/C31H37N3O5S/c1-36-15-4-13-34-14-16-37-29-12-7-22(17-28(29)34)21-38-30-20-32-19-27(33-35)31(30)23-8-10-24(11-9-23)39-25-5-3-6-26(18-25)40-2/h3,5-12,17-18,27,30-32H,4,13-16,19-21H2,1-2H3/t27-,30+,31+/m1/s1
• InChIKey: XOASJYLRGSAMCN-RDAHNBDFSA-N
• XLogP: 5.84
• TPSA: 81.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.72
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxypropyl)-6-[[(3R,4S,5S)-4-[4-(3-methylsulfanylphenoxy)phenyl]-5-nitrosopiperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazine?

The IUPAC name of 4-(3-methoxypropyl)-6-[[(3R,4S,5S)-4-[4-(3-methylsulfanylphenoxy)phenyl]-5-nitrosopiperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazine (CID 143300168) is 4-(3-methoxypropyl)-6-[[(3R,4S,5S)-4-[4-(3-methylsulfanylphenoxy)phenyl]-5-nitrosopiperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazine.

What is the SMILES notation for 4-(3-methoxypropyl)-6-[[(3R,4S,5S)-4-[4-(3-methylsulfanylphenoxy)phenyl]-5-nitrosopiperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazine?

The canonical SMILES for 4-(3-methoxypropyl)-6-[[(3R,4S,5S)-4-[4-(3-methylsulfanylphenoxy)phenyl]-5-nitrosopiperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazine is COCCCN1CCOc2ccc(CO[C@H]3CNC[C@@H](N=O)[C@@H]3c3ccc(Oc4cccc(SC)c4)cc3)cc21.

What is the InChIKey of 4-(3-methoxypropyl)-6-[[(3R,4S,5S)-4-[4-(3-methylsulfanylphenoxy)phenyl]-5-nitrosopiperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazine?

The InChIKey is XOASJYLRGSAMCN-RDAHNBDFSA-N. The full InChI is InChI=1S/C31H37N3O5S/c1-36-15-4-13-34-14-16-37-29-12-7-22(17-28(29)34)21-38-30-20-32-19-27(33-35)31(30)23-8-10-24(11-9-23)39-25-5-3-6-26(18-25)40-2/h3,5-12,17-18,27,30-32H,4,13-16,19-21H2,1-2H3/t27-,30+,31+/m1/s1.

What are the key properties of 4-(3-methoxypropyl)-6-[[(3R,4S,5S)-4-[4-(3-methylsulfanylphenoxy)phenyl]-5-nitrosopiperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazine?

4-(3-methoxypropyl)-6-[[(3R,4S,5S)-4-[4-(3-methylsulfanylphenoxy)phenyl]-5-nitrosopiperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazine has a molecular weight of 563.72 g/mol, XLogP of 5.84, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-methoxypropyl)-6-[[(3R,4S,5S)-4-[4-(3-methylsulfanylphenoxy)phenyl]-5-nitrosopiperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 143300168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).