4-(3-methoxypropyl)-6-[[(3R,4R)-4-[4-[1-(1,3-thiazol-2-yl)azetidin-3-yl]oxyphenyl]piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazine

C30H38N4O4S — CID 59457165

About 4-(3-methoxypropyl)-6-[[(3R,4R)-4-[4-[1-(1,3-thiazol-2-yl)azetidin-3-yl]oxyphenyl]piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazine

4-(3-methoxypropyl)-6-[[(3R,4R)-4-[4-[1-(1,3-thiazol-2-yl)azetidin-3-yl]oxyphenyl]piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazine (PubChem CID 59457165) has the molecular formula C30H38N4O4S and a molecular weight of 550.73 g/mol. Its IUPAC name is 4-(3-methoxypropyl)-6-[[(3R,4R)-4-[4-[1-(1,3-thiazol-2-yl)azetidin-3-yl]oxyphenyl]piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

• Compound Name: 4-(3-methoxypropyl)-6-[[(3R,4R)-4-[4-[1-(1,3-thiazol-2-yl)azetidin-3-yl]oxyphenyl]piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazine
• PubChem CID: 59457165
• Molecular Formula: C30H38N4O4S
• Molecular Weight: 550.73 g/mol
• Exact Mass: 550.26
• IUPAC Name: 4-(3-methoxypropyl)-6-[[(3R,4R)-4-[4-[1-(1,3-thiazol-2-yl)azetidin-3-yl]oxyphenyl]piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazine
• SMILES: COCCCN1CCOc2ccc(CO[C@H]3CNCC[C@@H]3c3ccc(OC4CN(c5nccs5)C4)cc3)cc21
• InChI: InChI=1S/C30H38N4O4S/c1-35-14-2-12-33-13-15-36-28-8-3-22(17-27(28)33)21-37-29-18-31-10-9-26(29)23-4-6-24(7-5-23)38-25-19-34(20-25)30-32-11-16-39-30/h3-8,11,16-17,25-26,29,31H,2,9-10,12-15,18-21H2,1H3/t26-,29+/m1/s1
• InChIKey: ORWNEXVQTRIBFS-UHSQPCAPSA-N
• XLogP: 4.31
• TPSA: 68.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.73
LogP ≤ 5	4.31
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,4R)-4-[4-[1-(1,3-thiazol-2-yl)azetidin-3-yl]oxyphenyl]piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazine?

The IUPAC name of 4-(3-methoxypropyl)-6-[[(3R,4R)-4-[4-[1-(1,3-thiazol-2-yl)azetidin-3-yl]oxyphenyl]piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazine (CID 59457165) is 4-(3-methoxypropyl)-6-[[(3R,4R)-4-[4-[1-(1,3-thiazol-2-yl)azetidin-3-yl]oxyphenyl]piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazine.

What is the SMILES notation for 4-(3-methoxypropyl)-6-[[(3R,4R)-4-[4-[1-(1,3-thiazol-2-yl)azetidin-3-yl]oxyphenyl]piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazine?

The canonical SMILES for 4-(3-methoxypropyl)-6-[[(3R,4R)-4-[4-[1-(1,3-thiazol-2-yl)azetidin-3-yl]oxyphenyl]piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazine is COCCCN1CCOc2ccc(CO[C@H]3CNCC[C@@H]3c3ccc(OC4CN(c5nccs5)C4)cc3)cc21.

What is the InChIKey of 4-(3-methoxypropyl)-6-[[(3R,4R)-4-[4-[1-(1,3-thiazol-2-yl)azetidin-3-yl]oxyphenyl]piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazine?

The InChIKey is ORWNEXVQTRIBFS-UHSQPCAPSA-N. The full InChI is InChI=1S/C30H38N4O4S/c1-35-14-2-12-33-13-15-36-28-8-3-22(17-27(28)33)21-37-29-18-31-10-9-26(29)23-4-6-24(7-5-23)38-25-19-34(20-25)30-32-11-16-39-30/h3-8,11,16-17,25-26,29,31H,2,9-10,12-15,18-21H2,1H3/t26-,29+/m1/s1.

What are the key properties of 4-(3-methoxypropyl)-6-[[(3R,4R)-4-[4-[1-(1,3-thiazol-2-yl)azetidin-3-yl]oxyphenyl]piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazine?

4-(3-methoxypropyl)-6-[[(3R,4R)-4-[4-[1-(1,3-thiazol-2-yl)azetidin-3-yl]oxyphenyl]piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazine has a molecular weight of 550.73 g/mol, XLogP of 4.31, 11 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,4R)-4-[4-[1-(1,3-thiazol-2-yl)azetidin-3-yl]oxyphenyl]piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 59457165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).