N'-[2-(benzylamino)-2-oxoethyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,3-thiazol-2-yl)butanediamide

C24H24N4O5S — CID 3205302

About N'-[2-(benzylamino)-2-oxoethyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,3-thiazol-2-yl)butanediamide

N'-[2-(benzylamino)-2-oxoethyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,3-thiazol-2-yl)butanediamide (PubChem CID 3205302) has the molecular formula C24H24N4O5S and a molecular weight of 480.55 g/mol. Its IUPAC name is N'-[2-(benzylamino)-2-oxoethyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,3-thiazol-2-yl)butanediamide.

Molecular Properties

• Compound Name: N'-[2-(benzylamino)-2-oxoethyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,3-thiazol-2-yl)butanediamide
• PubChem CID: 3205302
• Molecular Formula: C24H24N4O5S
• Molecular Weight: 480.55 g/mol
• Exact Mass: 480.15
• IUPAC Name: N'-[2-(benzylamino)-2-oxoethyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,3-thiazol-2-yl)butanediamide
• SMILES: O=C(CN(C(=O)CCC(=O)Nc1nccs1)c1ccc2c(c1)OCCO2)NCc1ccccc1
• InChI: InChI=1S/C24H24N4O5S/c29-21(27-24-25-10-13-34-24)8-9-23(31)28(16-22(30)26-15-17-4-2-1-3-5-17)18-6-7-19-20(14-18)33-12-11-32-19/h1-7,10,13-14H,8-9,11-12,15-16H2,(H,26,30)(H,25,27,29)
• InChIKey: SBVJLYSABQGBSO-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 109.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.55
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N'-[2-(benzylamino)-2-oxoethyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,3-thiazol-2-yl)butanediamide?

The IUPAC name of N'-[2-(benzylamino)-2-oxoethyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,3-thiazol-2-yl)butanediamide (CID 3205302) is N'-[2-(benzylamino)-2-oxoethyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,3-thiazol-2-yl)butanediamide.

What is the SMILES notation for N'-[2-(benzylamino)-2-oxoethyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,3-thiazol-2-yl)butanediamide?

The canonical SMILES for N'-[2-(benzylamino)-2-oxoethyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,3-thiazol-2-yl)butanediamide is O=C(CN(C(=O)CCC(=O)Nc1nccs1)c1ccc2c(c1)OCCO2)NCc1ccccc1.

What is the InChIKey of N'-[2-(benzylamino)-2-oxoethyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,3-thiazol-2-yl)butanediamide?

The InChIKey is SBVJLYSABQGBSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O5S/c29-21(27-24-25-10-13-34-24)8-9-23(31)28(16-22(30)26-15-17-4-2-1-3-5-17)18-6-7-19-20(14-18)33-12-11-32-19/h1-7,10,13-14H,8-9,11-12,15-16H2,(H,26,30)(H,25,27,29).

What are the key properties of N'-[2-(benzylamino)-2-oxoethyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,3-thiazol-2-yl)butanediamide?

N'-[2-(benzylamino)-2-oxoethyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,3-thiazol-2-yl)butanediamide has a molecular weight of 480.55 g/mol, XLogP of 2.98, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-(benzylamino)-2-oxoethyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,3-thiazol-2-yl)butanediamide is sourced from PubChem (CID 3205302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).