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

C20H15N5O3S — CID 665044

IUPACN-(1,3-benzodioxol-5-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
SMILESO=C(CSc1ncnc2c1cnn2-c1ccccc1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C20H15N5O3S/c26-18(24-13-6-7-16-17(8-13)28-12-27-16)10-29-20-15-9-23-25(19(15)21-11-22-20)14-4-2-1-3-5-14/h1-9,11H,10,12H2,(H,24,26)
InChIKeyXHOWQCGJQWKRTR-UHFFFAOYSA-N
MW405.44 g/mol
LogP3.28
Rot. Bonds5

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

N-(1,3-benzodioxol-5-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide (PubChem CID 665044) has the molecular formula C20H15N5O3S and a molecular weight of 405.44 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
PubChem CID665044
Molecular FormulaC20H15N5O3S
Molecular Weight405.44 g/mol
Exact Mass405.09
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
SMILESO=C(CSc1ncnc2c1cnn2-c1ccccc1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C20H15N5O3S/c26-18(24-13-6-7-16-17(8-13)28-12-27-16)10-29-20-15-9-23-25(19(15)21-11-22-20)14-4-2-1-3-5-14/h1-9,11H,10,12H2,(H,24,26)
InChIKeyXHOWQCGJQWKRTR-UHFFFAOYSA-N
XLogP3.28
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.44
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1264532
N-(1,3-Benzodioxol-5-YL)-2-{[4-ethyl-5-(2-pyrazinyl)-4H-1,2,4-triazol-3-YL]sulfanyl}acetamide
CID 662597
2-[(1-benzyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 2042966
2-(1-Benzyl-1H-pyrazolo[3,4-d]pyrimidin-4-ylsulfanyl)-N-(3,4-dimethoxy-phenyl)-acetamide
CID 3937211
{2-[1-(4-Methoxy-phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-ylsulfanyl]-acetylamino}-acetic acid ethyl ester
CID 645541
N-Benzo[1,3]dioxol-5-yl-2-(4-benzyl-5-pyridin-2-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 646015
1-[4-(4-Methoxy-phenyl)-piperazin-1-yl]-2-[1-(4-methoxy-phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-ylsulfanyl]-ethanone
CID 654294
1-benzyl-N-(3,4-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 660898
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
CID 722147
N-(4-methoxyphenyl)-2-{[1-(2-phenylethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]sulfanyl}acetamide
CID 993512
2-[(4-amino-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide
CID 1242202
N-1,3-benzodioxol-5-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1251504

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide (CID 665044) is N-(1,3-benzodioxol-5-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide is O=C(CSc1ncnc2c1cnn2-c1ccccc1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide?
The InChIKey is XHOWQCGJQWKRTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N5O3S/c26-18(24-13-6-7-16-17(8-13)28-12-27-16)10-29-20-15-9-23-25(19(15)21-11-22-20)14-4-2-1-3-5-14/h1-9,11H,10,12H2,(H,24,26).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide?
N-(1,3-benzodioxol-5-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide has a molecular weight of 405.44 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide is sourced from PubChem (CID 665044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).