1-[4-benzyl-2-[2-[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]-1-piperidin-1-ylethyl]-1,3-oxazol-5-yl]-2-phenylethanamine

C38H50N4OS — CID 67398262

About 1-[4-benzyl-2-[2-[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]-1-piperidin-1-ylethyl]-1,3-oxazol-5-yl]-2-phenylethanamine

1-[4-benzyl-2-[2-[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]-1-piperidin-1-ylethyl]-1,3-oxazol-5-yl]-2-phenylethanamine (PubChem CID 67398262) has the molecular formula C38H50N4OS and a molecular weight of 610.91 g/mol. Its IUPAC name is 1-[4-benzyl-2-[2-[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]-1-piperidin-1-ylethyl]-1,3-oxazol-5-yl]-2-phenylethanamine.

Molecular Properties

• Compound Name: 1-[4-benzyl-2-[2-[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]-1-piperidin-1-ylethyl]-1,3-oxazol-5-yl]-2-phenylethanamine
• PubChem CID: 67398262
• Molecular Formula: C38H50N4OS
• Molecular Weight: 610.91 g/mol
• Exact Mass: 610.37
• IUPAC Name: 1-[4-benzyl-2-[2-[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]-1-piperidin-1-ylethyl]-1,3-oxazol-5-yl]-2-phenylethanamine
• SMILES: CN(C)C(c1cccs1)C1CCC(CC(c2nc(Cc3ccccc3)c(C(N)Cc3ccccc3)o2)N2CCCCC2)CC1
• InChI: InChI=1S/C38H50N4OS/c1-41(2)36(35-17-12-24-44-35)31-20-18-30(19-21-31)27-34(42-22-10-5-11-23-42)38-40-33(26-29-15-8-4-9-16-29)37(43-38)32(39)25-28-13-6-3-7-14-28/h3-4,6-9,12-17,24,30-32,34,36H,5,10-11,18-23,25-27,39H2,1-2H3
• InChIKey: GJXVLEPDYIBRCK-UHFFFAOYSA-N
• XLogP: 8.60
• TPSA: 58.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.91
LogP ≤ 5	8.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-benzyl-2-[2-[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]-1-piperidin-1-ylethyl]-1,3-oxazol-5-yl]-2-phenylethanamine?

The IUPAC name of 1-[4-benzyl-2-[2-[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]-1-piperidin-1-ylethyl]-1,3-oxazol-5-yl]-2-phenylethanamine (CID 67398262) is 1-[4-benzyl-2-[2-[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]-1-piperidin-1-ylethyl]-1,3-oxazol-5-yl]-2-phenylethanamine.

What is the SMILES notation for 1-[4-benzyl-2-[2-[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]-1-piperidin-1-ylethyl]-1,3-oxazol-5-yl]-2-phenylethanamine?

The canonical SMILES for 1-[4-benzyl-2-[2-[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]-1-piperidin-1-ylethyl]-1,3-oxazol-5-yl]-2-phenylethanamine is CN(C)C(c1cccs1)C1CCC(CC(c2nc(Cc3ccccc3)c(C(N)Cc3ccccc3)o2)N2CCCCC2)CC1.

What is the InChIKey of 1-[4-benzyl-2-[2-[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]-1-piperidin-1-ylethyl]-1,3-oxazol-5-yl]-2-phenylethanamine?

The InChIKey is GJXVLEPDYIBRCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H50N4OS/c1-41(2)36(35-17-12-24-44-35)31-20-18-30(19-21-31)27-34(42-22-10-5-11-23-42)38-40-33(26-29-15-8-4-9-16-29)37(43-38)32(39)25-28-13-6-3-7-14-28/h3-4,6-9,12-17,24,30-32,34,36H,5,10-11,18-23,25-27,39H2,1-2H3.

What are the key properties of 1-[4-benzyl-2-[2-[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]-1-piperidin-1-ylethyl]-1,3-oxazol-5-yl]-2-phenylethanamine?

1-[4-benzyl-2-[2-[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]-1-piperidin-1-ylethyl]-1,3-oxazol-5-yl]-2-phenylethanamine has a molecular weight of 610.91 g/mol, XLogP of 8.60, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-benzyl-2-[2-[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]-1-piperidin-1-ylethyl]-1,3-oxazol-5-yl]-2-phenylethanamine is sourced from PubChem (CID 67398262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).