N-(1,3-benzodioxol-5-yl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide

C20H15N5O3S — CID 20597744

IUPACN-(1,3-benzodioxol-5-yl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
SMILESO=C(Nc1ccc2c(c1)OCO2)c1cccc(CSc2ncnc3[nH]ncc23)c1
InChIInChI=1S/C20H15N5O3S/c26-19(24-14-4-5-16-17(7-14)28-11-27-16)13-3-1-2-12(6-13)9-29-20-15-8-23-25-18(15)21-10-22-20/h1-8,10H,9,11H2,(H,24,26)(H,21,22,23,25)
InChIKeyYRTZGQSLIUWJPV-UHFFFAOYSA-N
MW405.44 g/mol
LogP3.63
Rot. Bonds5

About N-(1,3-benzodioxol-5-yl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide

N-(1,3-benzodioxol-5-yl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide (PubChem CID 20597744) has the molecular formula C20H15N5O3S and a molecular weight of 405.44 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
PubChem CID20597744
Molecular FormulaC20H15N5O3S
Molecular Weight405.44 g/mol
Exact Mass405.09
IUPAC NameN-(1,3-benzodioxol-5-yl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
SMILESO=C(Nc1ccc2c(c1)OCO2)c1cccc(CSc2ncnc3[nH]ncc23)c1
InChIInChI=1S/C20H15N5O3S/c26-19(24-14-4-5-16-17(7-14)28-11-27-16)13-3-1-2-12(6-13)9-29-20-15-8-23-25-18(15)21-10-22-20/h1-8,10H,9,11H2,(H,24,26)(H,21,22,23,25)
InChIKeyYRTZGQSLIUWJPV-UHFFFAOYSA-N
XLogP3.63
TPSA102.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.44
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 665044
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
N-(3-phenoxyphenyl)-2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanyl)acetamide
CID 2422335
N-(benzo[d][1,3]dioxol-5-ylmethyl)-2-((1-(4-fluorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)thio)acetamide
CID 15944861
2-[(1-benzyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 665015
N-(2-(6-((2-((3,4-dimethoxyphenyl)amino)-2-oxoethyl)thio)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethyl)benzamide
CID 16825720
N-(1,3-benzodioxol-5-yl)-2-[(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide
CID 5310290
N-(benzo[d][1,3]dioxol-5-yl)-2-((1-(4-fluorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)thio)acetamide
CID 18561793
2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-[2-(pyridin-3-ylmethyl)pyrazol-3-yl]pyridine-3-carboxamide
CID 16275926
N-(1,3-benzodioxol-5-ylmethyl)-2-(6-methyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanamide
CID 4374518
2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-(2-cyclohexylpyrazol-3-yl)pyridine-3-carboxamide
CID 16258417

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide (CID 20597744) is N-(1,3-benzodioxol-5-yl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide is O=C(Nc1ccc2c(c1)OCO2)c1cccc(CSc2ncnc3[nH]ncc23)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide?
The InChIKey is YRTZGQSLIUWJPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N5O3S/c26-19(24-14-4-5-16-17(7-14)28-11-27-16)13-3-1-2-12(6-13)9-29-20-15-8-23-25-18(15)21-10-22-20/h1-8,10H,9,11H2,(H,24,26)(H,21,22,23,25).
What are the key properties of N-(1,3-benzodioxol-5-yl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide?
N-(1,3-benzodioxol-5-yl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide has a molecular weight of 405.44 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide is sourced from PubChem (CID 20597744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).