1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone

C20H27N5O3S2 — CID 24527179

About 1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone

1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 24527179) has the molecular formula C20H27N5O3S2 and a molecular weight of 449.60 g/mol. Its IUPAC name is 1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
• PubChem CID: 24527179
• Molecular Formula: C20H27N5O3S2
• Molecular Weight: 449.60 g/mol
• Exact Mass: 449.16
• IUPAC Name: 1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
• SMILES: CC(C)c1nc(SCC(=O)N2CCc3cc(S(=O)(=O)N4CCCCC4)ccc32)n[nH]1
• InChI: InChI=1S/C20H27N5O3S2/c1-14(2)19-21-20(23-22-19)29-13-18(26)25-11-8-15-12-16(6-7-17(15)25)30(27,28)24-9-4-3-5-10-24/h6-7,12,14H,3-5,8-11,13H2,1-2H3,(H,21,22,23)
• InChIKey: PEPAYSOJNFULHP-UHFFFAOYSA-N
• XLogP: 2.78
• TPSA: 99.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.60
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?

The IUPAC name of 1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 24527179) is 1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone.

What is the SMILES notation for 1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?

The canonical SMILES for 1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone is CC(C)c1nc(SCC(=O)N2CCc3cc(S(=O)(=O)N4CCCCC4)ccc32)n[nH]1.

What is the InChIKey of 1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?

The InChIKey is PEPAYSOJNFULHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O3S2/c1-14(2)19-21-20(23-22-19)29-13-18(26)25-11-8-15-12-16(6-7-17(15)25)30(27,28)24-9-4-3-5-10-24/h6-7,12,14H,3-5,8-11,13H2,1-2H3,(H,21,22,23).

What are the key properties of 1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?

1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 449.60 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 24527179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).