2-[1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]piperidin-4-yl]oxy-1,3-thiazole

C21H27N3O5S2 — CID 90617985

About 2-[1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]piperidin-4-yl]oxy-1,3-thiazole

2-[1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]piperidin-4-yl]oxy-1,3-thiazole (PubChem CID 90617985) has the molecular formula C21H27N3O5S2 and a molecular weight of 465.60 g/mol. Its IUPAC name is 2-[1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]piperidin-4-yl]oxy-1,3-thiazole.

Molecular Properties

• Compound Name: 2-[1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]piperidin-4-yl]oxy-1,3-thiazole
• PubChem CID: 90617985
• Molecular Formula: C21H27N3O5S2
• Molecular Weight: 465.60 g/mol
• Exact Mass: 465.14
• IUPAC Name: 2-[1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]piperidin-4-yl]oxy-1,3-thiazole
• SMILES: O=S(=O)(c1ccc2c(c1)OCCO2)N1CCC(N2CCC(Oc3nccs3)CC2)CC1
• InChI: InChI=1S/C21H27N3O5S2/c25-31(26,18-1-2-19-20(15-18)28-13-12-27-19)24-10-3-16(4-11-24)23-8-5-17(6-9-23)29-21-22-7-14-30-21/h1-2,7,14-17H,3-6,8-13H2
• InChIKey: QQPABJNWLUAPGQ-UHFFFAOYSA-N
• XLogP: 2.61
• TPSA: 81.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.60
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]piperidin-4-yl]oxy-1,3-thiazole?

The IUPAC name of 2-[1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]piperidin-4-yl]oxy-1,3-thiazole (CID 90617985) is 2-[1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]piperidin-4-yl]oxy-1,3-thiazole.

What is the SMILES notation for 2-[1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]piperidin-4-yl]oxy-1,3-thiazole?

The canonical SMILES for 2-[1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]piperidin-4-yl]oxy-1,3-thiazole is O=S(=O)(c1ccc2c(c1)OCCO2)N1CCC(N2CCC(Oc3nccs3)CC2)CC1.

What is the InChIKey of 2-[1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]piperidin-4-yl]oxy-1,3-thiazole?

The InChIKey is QQPABJNWLUAPGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O5S2/c25-31(26,18-1-2-19-20(15-18)28-13-12-27-19)24-10-3-16(4-11-24)23-8-5-17(6-9-23)29-21-22-7-14-30-21/h1-2,7,14-17H,3-6,8-13H2.

What are the key properties of 2-[1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]piperidin-4-yl]oxy-1,3-thiazole?

2-[1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]piperidin-4-yl]oxy-1,3-thiazole has a molecular weight of 465.60 g/mol, XLogP of 2.61, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]piperidin-4-yl]oxy-1,3-thiazole is sourced from PubChem (CID 90617985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).