2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopyrazin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide

C21H19N3O4S — CID 18579406

IUPAC2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopyrazin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2nccn(-c3ccc4c(c3)OCCO4)c2=O)cc1
InChIInChI=1S/C21H19N3O4S/c1-14-2-4-15(5-3-14)23-19(25)13-29-20-21(26)24(9-8-22-20)16-6-7-17-18(12-16)28-11-10-27-17/h2-9,12H,10-11,13H2,1H3,(H,23,25)
InChIKeyDRKRFKZNPMOGHM-UHFFFAOYSA-N
MW409.47 g/mol
LogP3.04
Rot. Bonds5

About 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopyrazin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide

2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopyrazin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide (PubChem CID 18579406) has the molecular formula C21H19N3O4S and a molecular weight of 409.47 g/mol. Its IUPAC name is 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopyrazin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopyrazin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
PubChem CID18579406
Molecular FormulaC21H19N3O4S
Molecular Weight409.47 g/mol
Exact Mass409.11
IUPAC Name2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopyrazin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2nccn(-c3ccc4c(c3)OCCO4)c2=O)cc1
InChIInChI=1S/C21H19N3O4S/c1-14-2-4-15(5-3-14)23-19(25)13-29-20-21(26)24(9-8-22-20)16-6-7-17-18(12-16)28-11-10-27-17/h2-9,12H,10-11,13H2,1H3,(H,23,25)
InChIKeyDRKRFKZNPMOGHM-UHFFFAOYSA-N
XLogP3.04
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopyrazin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopyrazin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide (CID 18579406) is 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopyrazin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopyrazin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopyrazin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)CSc2nccn(-c3ccc4c(c3)OCCO4)c2=O)cc1.
What is the InChIKey of 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopyrazin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide?
The InChIKey is DRKRFKZNPMOGHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4S/c1-14-2-4-15(5-3-14)23-19(25)13-29-20-21(26)24(9-8-22-20)16-6-7-17-18(12-16)28-11-10-27-17/h2-9,12H,10-11,13H2,1H3,(H,23,25).
What are the key properties of 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopyrazin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide?
2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopyrazin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide has a molecular weight of 409.47 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopyrazin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 18579406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).