1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)ethanone

C20H22N6O3S2 — CID 24578581

About 1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)ethanone

1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)ethanone (PubChem CID 24578581) has the molecular formula C20H22N6O3S2 and a molecular weight of 458.57 g/mol. Its IUPAC name is 1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)ethanone.

Molecular Properties

• Compound Name: 1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)ethanone
• PubChem CID: 24578581
• Molecular Formula: C20H22N6O3S2
• Molecular Weight: 458.57 g/mol
• Exact Mass: 458.12
• IUPAC Name: 1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)ethanone
• SMILES: O=C(CSc1nc2ncccn2n1)N1CCc2cc(S(=O)(=O)N3CCCCC3)ccc21
• InChI: InChI=1S/C20H22N6O3S2/c27-18(14-30-20-22-19-21-8-4-11-26(19)23-20)25-12-7-15-13-16(5-6-17(15)25)31(28,29)24-9-2-1-3-10-24/h4-6,8,11,13H,1-3,7,9-10,12,14H2
• InChIKey: BKSKMRMKGZFQSQ-UHFFFAOYSA-N
• XLogP: 1.98
• TPSA: 100.77 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.57
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)ethanone?

The IUPAC name of 1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)ethanone (CID 24578581) is 1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)ethanone.

What is the SMILES notation for 1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)ethanone?

The canonical SMILES for 1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)ethanone is O=C(CSc1nc2ncccn2n1)N1CCc2cc(S(=O)(=O)N3CCCCC3)ccc21.

What is the InChIKey of 1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)ethanone?

The InChIKey is BKSKMRMKGZFQSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O3S2/c27-18(14-30-20-22-19-21-8-4-11-26(19)23-20)25-12-7-15-13-16(5-6-17(15)25)31(28,29)24-9-2-1-3-10-24/h4-6,8,11,13H,1-3,7,9-10,12,14H2.

What are the key properties of 1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)ethanone?

1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)ethanone has a molecular weight of 458.57 g/mol, XLogP of 1.98, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)ethanone is sourced from PubChem (CID 24578581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).