N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanylacetamide

C24H24N4O6S — CID 31483331

IUPACN-(6-acetyl-1,3-benzodioxol-5-yl)-2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanylacetamide
SMILESCC(=O)c1cc2c(cc1NC(=O)CSCC(=O)Nc1c(C)n(C)n(-c3ccccc3)c1=O)OCO2
InChIInChI=1S/C24H24N4O6S/c1-14-23(24(32)28(27(14)3)16-7-5-4-6-8-16)26-22(31)12-35-11-21(30)25-18-10-20-19(33-13-34-20)9-17(18)15(2)29/h4-10H,11-13H2,1-3H3,(H,25,30)(H,26,31)
InChIKeyKKZFWURTKWSADX-UHFFFAOYSA-N
MW496.55 g/mol
LogP2.73
Rot. Bonds8

About N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanylacetamide

N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanylacetamide (PubChem CID 31483331) has the molecular formula C24H24N4O6S and a molecular weight of 496.55 g/mol. Its IUPAC name is N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanylacetamide.

Molecular Properties

Compound NameN-(6-acetyl-1,3-benzodioxol-5-yl)-2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanylacetamide
PubChem CID31483331
Molecular FormulaC24H24N4O6S
Molecular Weight496.55 g/mol
Exact Mass496.14
IUPAC NameN-(6-acetyl-1,3-benzodioxol-5-yl)-2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanylacetamide
SMILESCC(=O)c1cc2c(cc1NC(=O)CSCC(=O)Nc1c(C)n(C)n(-c3ccccc3)c1=O)OCO2
InChIInChI=1S/C24H24N4O6S/c1-14-23(24(32)28(27(14)3)16-7-5-4-6-8-16)26-22(31)12-35-11-21(30)25-18-10-20-19(33-13-34-20)9-17(18)15(2)29/h4-10H,11-13H2,1-3H3,(H,25,30)(H,26,31)
InChIKeyKKZFWURTKWSADX-UHFFFAOYSA-N
XLogP2.73
TPSA120.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.55
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanyl-N-phenylacetamide
CID 1412018
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-benzylsulfanylacetamide
CID 7784900
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(2-chlorophenyl)sulfanylacetamide
CID 7950491
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 31187238
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
CID 31946716
2-[2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl]sulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
CID 134013816
2-[(4-chlorophenyl)methylsulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
CID 1138769
[(2R)-1-amino-1-oxopropan-2-yl] 2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanylacetate
CID 7953647
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]sulfanylacetamide
CID 39580463
2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanyl-N-[(4-fluoro-3-methylphenyl)methyl]acetamide
CID 24575311
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(2,5-dimethylphenyl)acetamide
CID 28631931
N-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]phenyl]-1,3-benzodioxole-4-carboxamide
CID 55974288

Frequently Asked Questions

What is the IUPAC name of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanylacetamide?
The IUPAC name of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanylacetamide (CID 31483331) is N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanylacetamide.
What is the SMILES notation for N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanylacetamide?
The canonical SMILES for N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanylacetamide is CC(=O)c1cc2c(cc1NC(=O)CSCC(=O)Nc1c(C)n(C)n(-c3ccccc3)c1=O)OCO2.
What is the InChIKey of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanylacetamide?
The InChIKey is KKZFWURTKWSADX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O6S/c1-14-23(24(32)28(27(14)3)16-7-5-4-6-8-16)26-22(31)12-35-11-21(30)25-18-10-20-19(33-13-34-20)9-17(18)15(2)29/h4-10H,11-13H2,1-3H3,(H,25,30)(H,26,31).
What are the key properties of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanylacetamide?
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanylacetamide has a molecular weight of 496.55 g/mol, XLogP of 2.73, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanylacetamide is sourced from PubChem (CID 31483331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).