5-(azetidin-3-yloxy)-2-methyl-N-[1-[3-[5-(2-methylpropyl)thiophen-2-yl]phenyl]ethyl]benzamide;hexan-3-ol

C33H46N2O3S — CID 178174538

About 5-(azetidin-3-yloxy)-2-methyl-N-[1-[3-[5-(2-methylpropyl)thiophen-2-yl]phenyl]ethyl]benzamide;hexan-3-ol

5-(azetidin-3-yloxy)-2-methyl-N-[1-[3-[5-(2-methylpropyl)thiophen-2-yl]phenyl]ethyl]benzamide;hexan-3-ol (PubChem CID 178174538) has the molecular formula C33H46N2O3S and a molecular weight of 550.81 g/mol. Its IUPAC name is 5-(azetidin-3-yloxy)-2-methyl-N-[1-[3-[5-(2-methylpropyl)thiophen-2-yl]phenyl]ethyl]benzamide;hexan-3-ol.

Molecular Properties

• Compound Name: 5-(azetidin-3-yloxy)-2-methyl-N-[1-[3-[5-(2-methylpropyl)thiophen-2-yl]phenyl]ethyl]benzamide;hexan-3-ol
• PubChem CID: 178174538
• Molecular Formula: C33H46N2O3S
• Molecular Weight: 550.81 g/mol
• Exact Mass: 550.32
• IUPAC Name: 5-(azetidin-3-yloxy)-2-methyl-N-[1-[3-[5-(2-methylpropyl)thiophen-2-yl]phenyl]ethyl]benzamide;hexan-3-ol
• SMILES: CCCC(O)CC.Cc1ccc(OC2CNC2)cc1C(=O)NC(C)c1cccc(-c2ccc(CC(C)C)s2)c1
• InChI: InChI=1S/C27H32N2O2S.C6H14O/c1-17(2)12-24-10-11-26(32-24)21-7-5-6-20(13-21)19(4)29-27(30)25-14-22(9-8-18(25)3)31-23-15-28-16-23;1-3-5-6(7)4-2/h5-11,13-14,17,19,23,28H,12,15-16H2,1-4H3,(H,29,30);6-7H,3-5H2,1-2H3
• InChIKey: ZQKSWHGFETVTPO-UHFFFAOYSA-N
• XLogP: 7.32
• TPSA: 70.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.81
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-(azetidin-3-yloxy)-2-methyl-N-[1-[3-[5-(2-methylpropyl)thiophen-2-yl]phenyl]ethyl]benzamide;hexan-3-ol?

The IUPAC name of 5-(azetidin-3-yloxy)-2-methyl-N-[1-[3-[5-(2-methylpropyl)thiophen-2-yl]phenyl]ethyl]benzamide;hexan-3-ol (CID 178174538) is 5-(azetidin-3-yloxy)-2-methyl-N-[1-[3-[5-(2-methylpropyl)thiophen-2-yl]phenyl]ethyl]benzamide;hexan-3-ol.

What is the SMILES notation for 5-(azetidin-3-yloxy)-2-methyl-N-[1-[3-[5-(2-methylpropyl)thiophen-2-yl]phenyl]ethyl]benzamide;hexan-3-ol?

The canonical SMILES for 5-(azetidin-3-yloxy)-2-methyl-N-[1-[3-[5-(2-methylpropyl)thiophen-2-yl]phenyl]ethyl]benzamide;hexan-3-ol is CCCC(O)CC.Cc1ccc(OC2CNC2)cc1C(=O)NC(C)c1cccc(-c2ccc(CC(C)C)s2)c1.

What is the InChIKey of 5-(azetidin-3-yloxy)-2-methyl-N-[1-[3-[5-(2-methylpropyl)thiophen-2-yl]phenyl]ethyl]benzamide;hexan-3-ol?

The InChIKey is ZQKSWHGFETVTPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O2S.C6H14O/c1-17(2)12-24-10-11-26(32-24)21-7-5-6-20(13-21)19(4)29-27(30)25-14-22(9-8-18(25)3)31-23-15-28-16-23;1-3-5-6(7)4-2/h5-11,13-14,17,19,23,28H,12,15-16H2,1-4H3,(H,29,30);6-7H,3-5H2,1-2H3.

What are the key properties of 5-(azetidin-3-yloxy)-2-methyl-N-[1-[3-[5-(2-methylpropyl)thiophen-2-yl]phenyl]ethyl]benzamide;hexan-3-ol?

5-(azetidin-3-yloxy)-2-methyl-N-[1-[3-[5-(2-methylpropyl)thiophen-2-yl]phenyl]ethyl]benzamide;hexan-3-ol has a molecular weight of 550.81 g/mol, XLogP of 7.32, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(azetidin-3-yloxy)-2-methyl-N-[1-[3-[5-(2-methylpropyl)thiophen-2-yl]phenyl]ethyl]benzamide;hexan-3-ol is sourced from PubChem (CID 178174538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).