2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(3-pyrrolidin-1-ylquinoxalin-2-yl)acetamide

C22H22N4O3S — CID 24590240

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(3-pyrrolidin-1-ylquinoxalin-2-yl)acetamide
SMILESO=C(CSc1ccc2c(c1)OCCO2)Nc1nc2ccccc2nc1N1CCCC1
InChIInChI=1S/C22H22N4O3S/c27-20(14-30-15-7-8-18-19(13-15)29-12-11-28-18)25-21-22(26-9-3-4-10-26)24-17-6-2-1-5-16(17)23-21/h1-2,5-8,13H,3-4,9-12,14H2,(H,23,25,27)
InChIKeyJUXHFXQPQDVSEF-UHFFFAOYSA-N
MW422.51 g/mol
LogP3.73
Rot. Bonds5

About 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(3-pyrrolidin-1-ylquinoxalin-2-yl)acetamide

2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(3-pyrrolidin-1-ylquinoxalin-2-yl)acetamide (PubChem CID 24590240) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(3-pyrrolidin-1-ylquinoxalin-2-yl)acetamide.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(3-pyrrolidin-1-ylquinoxalin-2-yl)acetamide
PubChem CID24590240
Molecular FormulaC22H22N4O3S
Molecular Weight422.51 g/mol
Exact Mass422.14
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(3-pyrrolidin-1-ylquinoxalin-2-yl)acetamide
SMILESO=C(CSc1ccc2c(c1)OCCO2)Nc1nc2ccccc2nc1N1CCCC1
InChIInChI=1S/C22H22N4O3S/c27-20(14-30-15-7-8-18-19(13-15)29-12-11-28-18)25-21-22(26-9-3-4-10-26)24-17-6-2-1-5-16(17)23-21/h1-2,5-8,13H,3-4,9-12,14H2,(H,23,25,27)
InChIKeyJUXHFXQPQDVSEF-UHFFFAOYSA-N
XLogP3.73
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(3-pyrrolidin-1-ylquinoxalin-2-yl)acetamide with MolForge

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Related Compounds

2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(6-methyl-2-pyridinyl)acetamide
CID 18107184
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-piperidin-1-ylquinoxaline-2-carboxamide
CID 46365174
2-methoxy-N-(3-pyrrolidin-1-ylquinoxalin-2-yl)acetamide
CID 51076151
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(1,1-diphenylethyl)acetamide
CID 56522785
N'-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]benzohydrazide
CID 2606684
N-(4-tert-butylphenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide
CID 7652743
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(3-phenyl-1,2,4-thiadiazol-5-yl)acetamide
CID 55750525
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(4-fluorophenyl)acetamide
CID 7458007
N-(2,6-difluorophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide
CID 7976693
2-chloro-N'-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]benzohydrazide
CID 4805905
3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-pyrrolidin-1-ylquinoxalin-2-yl)propanamide
CID 16602922
N-(3-pyrrolidin-1-ylquinoxalin-2-yl)oxane-4-carboxamide
CID 30177987

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(3-pyrrolidin-1-ylquinoxalin-2-yl)acetamide?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(3-pyrrolidin-1-ylquinoxalin-2-yl)acetamide (CID 24590240) is 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(3-pyrrolidin-1-ylquinoxalin-2-yl)acetamide.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(3-pyrrolidin-1-ylquinoxalin-2-yl)acetamide?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(3-pyrrolidin-1-ylquinoxalin-2-yl)acetamide is O=C(CSc1ccc2c(c1)OCCO2)Nc1nc2ccccc2nc1N1CCCC1.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(3-pyrrolidin-1-ylquinoxalin-2-yl)acetamide?
The InChIKey is JUXHFXQPQDVSEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S/c27-20(14-30-15-7-8-18-19(13-15)29-12-11-28-18)25-21-22(26-9-3-4-10-26)24-17-6-2-1-5-16(17)23-21/h1-2,5-8,13H,3-4,9-12,14H2,(H,23,25,27).
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(3-pyrrolidin-1-ylquinoxalin-2-yl)acetamide?
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(3-pyrrolidin-1-ylquinoxalin-2-yl)acetamide has a molecular weight of 422.51 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(3-pyrrolidin-1-ylquinoxalin-2-yl)acetamide is sourced from PubChem (CID 24590240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).