1-(2,3-dihydroindol-1-yl)-2-[(5-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]ethanone

C22H23N3O4S2 — CID 2480741

About 1-(2,3-dihydroindol-1-yl)-2-[(5-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]ethanone

1-(2,3-dihydroindol-1-yl)-2-[(5-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]ethanone (PubChem CID 2480741) has the molecular formula C22H23N3O4S2 and a molecular weight of 457.58 g/mol. Its IUPAC name is 1-(2,3-dihydroindol-1-yl)-2-[(5-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-(2,3-dihydroindol-1-yl)-2-[(5-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]ethanone
• PubChem CID: 2480741
• Molecular Formula: C22H23N3O4S2
• Molecular Weight: 457.58 g/mol
• Exact Mass: 457.11
• IUPAC Name: 1-(2,3-dihydroindol-1-yl)-2-[(5-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]ethanone
• SMILES: O=C(CSc1nc2cc(S(=O)(=O)N3CCCCC3)ccc2o1)N1CCc2ccccc21
• InChI: InChI=1S/C22H23N3O4S2/c26-21(25-13-10-16-6-2-3-7-19(16)25)15-30-22-23-18-14-17(8-9-20(18)29-22)31(27,28)24-11-4-1-5-12-24/h2-3,6-9,14H,1,4-5,10-13,15H2
• InChIKey: LXKOXMCAMFMOMP-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 83.72 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.58
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydroindol-1-yl)-2-[(5-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]ethanone?

The IUPAC name of 1-(2,3-dihydroindol-1-yl)-2-[(5-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]ethanone (CID 2480741) is 1-(2,3-dihydroindol-1-yl)-2-[(5-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]ethanone.

What is the SMILES notation for 1-(2,3-dihydroindol-1-yl)-2-[(5-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]ethanone?

The canonical SMILES for 1-(2,3-dihydroindol-1-yl)-2-[(5-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]ethanone is O=C(CSc1nc2cc(S(=O)(=O)N3CCCCC3)ccc2o1)N1CCc2ccccc21.

What is the InChIKey of 1-(2,3-dihydroindol-1-yl)-2-[(5-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]ethanone?

The InChIKey is LXKOXMCAMFMOMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4S2/c26-21(25-13-10-16-6-2-3-7-19(16)25)15-30-22-23-18-14-17(8-9-20(18)29-22)31(27,28)24-11-4-1-5-12-24/h2-3,6-9,14H,1,4-5,10-13,15H2.

What are the key properties of 1-(2,3-dihydroindol-1-yl)-2-[(5-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]ethanone?

1-(2,3-dihydroindol-1-yl)-2-[(5-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]ethanone has a molecular weight of 457.58 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,3-dihydroindol-1-yl)-2-[(5-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]ethanone is sourced from PubChem (CID 2480741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).