(3S,4S,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-(3-methylsulfanylphenoxy)phenyl]piperidin-3-ol

C31H38N2O5S — CID 58000494

About (3S,4S,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-(3-methylsulfanylphenoxy)phenyl]piperidin-3-ol

(3S,4S,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-(3-methylsulfanylphenoxy)phenyl]piperidin-3-ol (PubChem CID 58000494) has the molecular formula C31H38N2O5S and a molecular weight of 550.72 g/mol. Its IUPAC name is (3S,4S,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-(3-methylsulfanylphenoxy)phenyl]piperidin-3-ol.

Molecular Properties

• Compound Name: (3S,4S,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-(3-methylsulfanylphenoxy)phenyl]piperidin-3-ol
• PubChem CID: 58000494
• Molecular Formula: C31H38N2O5S
• Molecular Weight: 550.72 g/mol
• Exact Mass: 550.25
• IUPAC Name: (3S,4S,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-(3-methylsulfanylphenoxy)phenyl]piperidin-3-ol
• SMILES: COCCCN1CCOc2ccc(CO[C@H]3CNC[C@@H](O)[C@@H]3c3ccc(Oc4cccc(SC)c4)cc3)cc21
• InChI: InChI=1S/C31H38N2O5S/c1-35-15-4-13-33-14-16-36-29-12-7-22(17-27(29)33)21-37-30-20-32-19-28(34)31(30)23-8-10-24(11-9-23)38-25-5-3-6-26(18-25)39-2/h3,5-12,17-18,28,30-32,34H,4,13-16,19-21H2,1-2H3/t28-,30+,31+/m1/s1
• InChIKey: CEKIINXEHDBUKZ-LMERMFHRSA-N
• XLogP: 5.07
• TPSA: 72.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.72
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-(3-methylsulfanylphenoxy)phenyl]piperidin-3-ol?

The IUPAC name of (3S,4S,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-(3-methylsulfanylphenoxy)phenyl]piperidin-3-ol (CID 58000494) is (3S,4S,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-(3-methylsulfanylphenoxy)phenyl]piperidin-3-ol.

What is the SMILES notation for (3S,4S,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-(3-methylsulfanylphenoxy)phenyl]piperidin-3-ol?

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

What is the InChIKey of (3S,4S,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-(3-methylsulfanylphenoxy)phenyl]piperidin-3-ol?

The InChIKey is CEKIINXEHDBUKZ-LMERMFHRSA-N. The full InChI is InChI=1S/C31H38N2O5S/c1-35-15-4-13-33-14-16-36-29-12-7-22(17-27(29)33)21-37-30-20-32-19-28(34)31(30)23-8-10-24(11-9-23)38-25-5-3-6-26(18-25)39-2/h3,5-12,17-18,28,30-32,34H,4,13-16,19-21H2,1-2H3/t28-,30+,31+/m1/s1.

What are the key properties of (3S,4S,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-(3-methylsulfanylphenoxy)phenyl]piperidin-3-ol?

(3S,4S,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-(3-methylsulfanylphenoxy)phenyl]piperidin-3-ol has a molecular weight of 550.72 g/mol, XLogP of 5.07, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-(3-methylsulfanylphenoxy)phenyl]piperidin-3-ol is sourced from PubChem (CID 58000494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).