3-methyl-1-[4-[5-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]piperidin-1-yl]butan-1-one

C26H38N2O4S — CID 71287462

About 3-methyl-1-[4-[5-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]piperidin-1-yl]butan-1-one

3-methyl-1-[4-[5-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]piperidin-1-yl]butan-1-one (PubChem CID 71287462) has the molecular formula C26H38N2O4S and a molecular weight of 474.67 g/mol. Its IUPAC name is 3-methyl-1-[4-[5-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]piperidin-1-yl]butan-1-one.

Molecular Properties

• Compound Name: 3-methyl-1-[4-[5-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]piperidin-1-yl]butan-1-one
• PubChem CID: 71287462
• Molecular Formula: C26H38N2O4S
• Molecular Weight: 474.67 g/mol
• Exact Mass: 474.26
• IUPAC Name: 3-methyl-1-[4-[5-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]piperidin-1-yl]butan-1-one
• SMILES: CCCS(=O)(=O)N1CC=C(c2ccc3c(c2)CC(C2CCN(C(=O)CC(C)C)CC2)O3)CC1
• InChI: InChI=1S/C26H38N2O4S/c1-4-15-33(30,31)28-13-9-20(10-14-28)22-5-6-24-23(17-22)18-25(32-24)21-7-11-27(12-8-21)26(29)16-19(2)3/h5-6,9,17,19,21,25H,4,7-8,10-16,18H2,1-3H3
• InChIKey: IBNPXBHETDYJGT-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 66.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.67
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[4-[5-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]piperidin-1-yl]butan-1-one?

The IUPAC name of 3-methyl-1-[4-[5-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]piperidin-1-yl]butan-1-one (CID 71287462) is 3-methyl-1-[4-[5-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]piperidin-1-yl]butan-1-one.

What is the SMILES notation for 3-methyl-1-[4-[5-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]piperidin-1-yl]butan-1-one?

The canonical SMILES for 3-methyl-1-[4-[5-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]piperidin-1-yl]butan-1-one is CCCS(=O)(=O)N1CC=C(c2ccc3c(c2)CC(C2CCN(C(=O)CC(C)C)CC2)O3)CC1.

What is the InChIKey of 3-methyl-1-[4-[5-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]piperidin-1-yl]butan-1-one?

The InChIKey is IBNPXBHETDYJGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N2O4S/c1-4-15-33(30,31)28-13-9-20(10-14-28)22-5-6-24-23(17-22)18-25(32-24)21-7-11-27(12-8-21)26(29)16-19(2)3/h5-6,9,17,19,21,25H,4,7-8,10-16,18H2,1-3H3.

What are the key properties of 3-methyl-1-[4-[5-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]piperidin-1-yl]butan-1-one?

3-methyl-1-[4-[5-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]piperidin-1-yl]butan-1-one has a molecular weight of 474.67 g/mol, XLogP of 4.10, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-1-[4-[5-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 71287462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).