N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]-2-methylpropanamide

C21H20N6O4S — CID 66508598

About N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]-2-methylpropanamide

N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]-2-methylpropanamide (PubChem CID 66508598) has the molecular formula C21H20N6O4S and a molecular weight of 452.50 g/mol. Its IUPAC name is N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]-2-methylpropanamide
• PubChem CID: 66508598
• Molecular Formula: C21H20N6O4S
• Molecular Weight: 452.50 g/mol
• Exact Mass: 452.13
• IUPAC Name: N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]-2-methylpropanamide
• SMILES: CC(C)C(=O)Nn1ccc2c(cnc3nc(SCc4ccc5c(c4)OCCO5)nn32)c1=O
• InChI: InChI=1S/C21H20N6O4S/c1-12(2)18(28)24-26-6-5-15-14(19(26)29)10-22-20-23-21(25-27(15)20)32-11-13-3-4-16-17(9-13)31-8-7-30-16/h3-6,9-10,12H,7-8,11H2,1-2H3,(H,24,28)
• InChIKey: WCEFNBJKRBAHPS-UHFFFAOYSA-N
• XLogP: 2.23
• TPSA: 112.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.50
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]-2-methylpropanamide?

The IUPAC name of N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]-2-methylpropanamide (CID 66508598) is N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]-2-methylpropanamide.

What is the SMILES notation for N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]-2-methylpropanamide?

The canonical SMILES for N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]-2-methylpropanamide is CC(C)C(=O)Nn1ccc2c(cnc3nc(SCc4ccc5c(c4)OCCO5)nn32)c1=O.

What is the InChIKey of N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]-2-methylpropanamide?

The InChIKey is WCEFNBJKRBAHPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O4S/c1-12(2)18(28)24-26-6-5-15-14(19(26)29)10-22-20-23-21(25-27(15)20)32-11-13-3-4-16-17(9-13)31-8-7-30-16/h3-6,9-10,12H,7-8,11H2,1-2H3,(H,24,28).

What are the key properties of N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]-2-methylpropanamide?

N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]-2-methylpropanamide has a molecular weight of 452.50 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]-2-methylpropanamide is sourced from PubChem (CID 66508598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).