3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]propanamide

C23H23N3O3S — CID 24677174

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]propanamide
SMILESCc1cc(C)nc(Sc2ccc(NC(=O)CCc3ccc4c(c3)OCCO4)cc2)n1
InChIInChI=1S/C23H23N3O3S/c1-15-13-16(2)25-23(24-15)30-19-7-5-18(6-8-19)26-22(27)10-4-17-3-9-20-21(14-17)29-12-11-28-20/h3,5-9,13-14H,4,10-12H2,1-2H3,(H,26,27)
InChIKeyXSFLDTYLXKJHQC-UHFFFAOYSA-N
MW421.52 g/mol
LogP4.59
Rot. Bonds6

About 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]propanamide

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]propanamide (PubChem CID 24677174) has the molecular formula C23H23N3O3S and a molecular weight of 421.52 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]propanamide.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]propanamide
PubChem CID24677174
Molecular FormulaC23H23N3O3S
Molecular Weight421.52 g/mol
Exact Mass421.15
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]propanamide
SMILESCc1cc(C)nc(Sc2ccc(NC(=O)CCc3ccc4c(c3)OCCO4)cc2)n1
InChIInChI=1S/C23H23N3O3S/c1-15-13-16(2)25-23(24-15)30-19-7-5-18(6-8-19)26-22(27)10-4-17-3-9-20-21(14-17)29-12-11-28-20/h3,5-9,13-14H,4,10-12H2,1-2H3,(H,26,27)
InChIKeyXSFLDTYLXKJHQC-UHFFFAOYSA-N
XLogP4.59
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(6-methyl-2-pyridinyl)propanamide
CID 17455509
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-iodophenyl)propanamide
CID 17488745
2-(4-acetamidophenyl)-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]acetamide
CID 18208060
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-methylphenyl)propanamide
CID 51276703
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methyl-2-pyridinyl)propanamide
CID 9453893
N-[4-[3-(1,3-benzodioxol-5-yl)propanoylamino]phenyl]-2,2-dimethylpropanamide
CID 24641729
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(4,6-dimethylpyrimidin-2-yl)amino]butanamide
CID 108800716
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 24554821
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethylpropanamide
CID 53288864
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-6-methylpyrimidine-4-carboxylic acid
CID 107555286
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-imidazo[1,2-a]pyridin-2-ylphenyl)propanamide
CID 41451970
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1S)-1-(4-methylphenyl)ethyl]propanamide
CID 99132994

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]propanamide?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]propanamide (CID 24677174) is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]propanamide.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]propanamide?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]propanamide is Cc1cc(C)nc(Sc2ccc(NC(=O)CCc3ccc4c(c3)OCCO4)cc2)n1.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]propanamide?
The InChIKey is XSFLDTYLXKJHQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3S/c1-15-13-16(2)25-23(24-15)30-19-7-5-18(6-8-19)26-22(27)10-4-17-3-9-20-21(14-17)29-12-11-28-20/h3,5-9,13-14H,4,10-12H2,1-2H3,(H,26,27).
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]propanamide?
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]propanamide has a molecular weight of 421.52 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]propanamide is sourced from PubChem (CID 24677174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).