N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl]-ethylamino]acetamide

C22H29N5O6S — CID 55464475

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl]-ethylamino]acetamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl]-ethylamino]acetamide (PubChem CID 55464475) has the molecular formula C22H29N5O6S and a molecular weight of 491.57 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl]-ethylamino]acetamide.

Molecular Properties

• Compound Name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl]-ethylamino]acetamide
• PubChem CID: 55464475
• Molecular Formula: C22H29N5O6S
• Molecular Weight: 491.57 g/mol
• Exact Mass: 491.18
• IUPAC Name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl]-ethylamino]acetamide
• SMILES: CCN(CC(=O)Nc1ccc2c(c1)OCCO2)CC(=O)Nc1cc(C)nn1C1CCS(=O)(=O)C1
• InChI: InChI=1S/C22H29N5O6S/c1-3-26(12-21(28)23-16-4-5-18-19(11-16)33-8-7-32-18)13-22(29)24-20-10-15(2)25-27(20)17-6-9-34(30,31)14-17/h4-5,10-11,17H,3,6-9,12-14H2,1-2H3,(H,23,28)(H,24,29)
• InChIKey: CYPYITNYUPQFIE-UHFFFAOYSA-N
• XLogP: 1.22
• TPSA: 131.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.57
LogP ≤ 5	1.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl]-ethylamino]acetamide?

The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl]-ethylamino]acetamide (CID 55464475) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl]-ethylamino]acetamide.

What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl]-ethylamino]acetamide?

The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl]-ethylamino]acetamide is CCN(CC(=O)Nc1ccc2c(c1)OCCO2)CC(=O)Nc1cc(C)nn1C1CCS(=O)(=O)C1.

What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl]-ethylamino]acetamide?

The InChIKey is CYPYITNYUPQFIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O6S/c1-3-26(12-21(28)23-16-4-5-18-19(11-16)33-8-7-32-18)13-22(29)24-20-10-15(2)25-27(20)17-6-9-34(30,31)14-17/h4-5,10-11,17H,3,6-9,12-14H2,1-2H3,(H,23,28)(H,24,29).

What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl]-ethylamino]acetamide?

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl]-ethylamino]acetamide has a molecular weight of 491.57 g/mol, XLogP of 1.22, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl]-ethylamino]acetamide is sourced from PubChem (CID 55464475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).