2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-propan-2-ylacetamide

C19H24N4O5S — CID 18570969

About 2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-propan-2-ylacetamide

2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-propan-2-ylacetamide (PubChem CID 18570969) has the molecular formula C19H24N4O5S and a molecular weight of 420.49 g/mol. Its IUPAC name is 2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-propan-2-ylacetamide.

Molecular Properties

• Compound Name: 2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-propan-2-ylacetamide
• PubChem CID: 18570969
• Molecular Formula: C19H24N4O5S
• Molecular Weight: 420.49 g/mol
• Exact Mass: 420.15
• IUPAC Name: 2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-propan-2-ylacetamide
• SMILES: CC(C)NC(=O)Cn1c(CO)cnc1SCC(=O)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C19H24N4O5S/c1-12(2)21-17(25)9-23-14(10-24)8-20-19(23)29-11-18(26)22-13-3-4-15-16(7-13)28-6-5-27-15/h3-4,7-8,12,24H,5-6,9-11H2,1-2H3,(H,21,25)(H,22,26)
• InChIKey: IEMZFXOYEVXLQL-UHFFFAOYSA-N
• XLogP: 1.40
• TPSA: 114.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.49
LogP ≤ 5	1.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-propan-2-ylacetamide?

The IUPAC name of 2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-propan-2-ylacetamide (CID 18570969) is 2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-propan-2-ylacetamide.

What is the SMILES notation for 2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-propan-2-ylacetamide?

The canonical SMILES for 2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-propan-2-ylacetamide is CC(C)NC(=O)Cn1c(CO)cnc1SCC(=O)Nc1ccc2c(c1)OCCO2.

What is the InChIKey of 2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-propan-2-ylacetamide?

The InChIKey is IEMZFXOYEVXLQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O5S/c1-12(2)21-17(25)9-23-14(10-24)8-20-19(23)29-11-18(26)22-13-3-4-15-16(7-13)28-6-5-27-15/h3-4,7-8,12,24H,5-6,9-11H2,1-2H3,(H,21,25)(H,22,26).

What are the key properties of 2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-propan-2-ylacetamide?

2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-propan-2-ylacetamide has a molecular weight of 420.49 g/mol, XLogP of 1.40, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 18570969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).