N-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide

C23H20N6O4S — CID 16507741

IUPACN-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
SMILESO=C(CSc1ncnc2c1cnn2-c1ccccc1)NC(=O)NCC1COc2ccccc2O1
InChIInChI=1S/C23H20N6O4S/c30-20(28-23(31)24-10-16-12-32-18-8-4-5-9-19(18)33-16)13-34-22-17-11-27-29(21(17)25-14-26-22)15-6-2-1-3-7-15/h1-9,11,14,16H,10,12-13H2,(H2,24,28,30,31)
InChIKeyGRAXYIAUAKTRIX-UHFFFAOYSA-N
MW476.52 g/mol
LogP2.57
Rot. Bonds6

About N-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide (PubChem CID 16507741) has the molecular formula C23H20N6O4S and a molecular weight of 476.52 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
PubChem CID16507741
Molecular FormulaC23H20N6O4S
Molecular Weight476.52 g/mol
Exact Mass476.13
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
SMILESO=C(CSc1ncnc2c1cnn2-c1ccccc1)NC(=O)NCC1COc2ccccc2O1
InChIInChI=1S/C23H20N6O4S/c30-20(28-23(31)24-10-16-12-32-18-8-4-5-9-19(18)33-16)13-34-22-17-11-27-29(21(17)25-14-26-22)15-6-2-1-3-7-15/h1-9,11,14,16H,10,12-13H2,(H2,24,28,30,31)
InChIKeyGRAXYIAUAKTRIX-UHFFFAOYSA-N
XLogP2.57
TPSA120.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.52
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetamide
CID 7545128
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 40974581
N-[(1R)-1-phenylethyl]-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 2653457
N-(4-chloro-2-methylphenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 3810099
N-[1-(1-adamantyl)ethyl]-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 16507637
4-[2-(1,3-dioxolan-2-yl)ethylsulfanyl]-1-phenylpyrazolo[5,4-d]pyrimidine
CID 7199646
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 40974348
N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide
CID 1445527
2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-(3,4,5-trimethoxyphenyl)acetamide
CID 16507574
N-(3-tert-butyl-1,2-oxazol-5-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 9319985
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(5-oxo-4-phenyltetrazol-1-yl)acetamide
CID 9379967
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[[5-(dimethylsulfamoyl)-2-pyridinyl]sulfanyl]acetamide
CID 41042274

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide (CID 16507741) is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide is O=C(CSc1ncnc2c1cnn2-c1ccccc1)NC(=O)NCC1COc2ccccc2O1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide?
The InChIKey is GRAXYIAUAKTRIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O4S/c30-20(28-23(31)24-10-16-12-32-18-8-4-5-9-19(18)33-16)13-34-22-17-11-27-29(21(17)25-14-26-22)15-6-2-1-3-7-15/h1-9,11,14,16H,10,12-13H2,(H2,24,28,30,31).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide?
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide has a molecular weight of 476.52 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide is sourced from PubChem (CID 16507741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).