N-(1,3-benzodioxol-5-ylmethyl)-2-[1-[(3R)-1,1-dioxothiolan-3-yl]-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide

C19H19N5O6S — CID 27377556

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[1-[(3R)-1,1-dioxothiolan-3-yl]-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
SMILESO=C(Cn1cnc2c(cnn2[C@@H]2CCS(=O)(=O)C2)c1=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C19H19N5O6S/c25-17(20-6-12-1-2-15-16(5-12)30-11-29-15)8-23-10-21-18-14(19(23)26)7-22-24(18)13-3-4-31(27,28)9-13/h1-2,5,7,10,13H,3-4,6,8-9,11H2,(H,20,25)/t13-/m1/s1
InChIKeyFJNUBZIKPNZDNG-CYBMUJFWSA-N
MW445.46 g/mol
LogP-0.00
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-2-[1-[(3R)-1,1-dioxothiolan-3-yl]-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[1-[(3R)-1,1-dioxothiolan-3-yl]-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide (PubChem CID 27377556) has the molecular formula C19H19N5O6S and a molecular weight of 445.46 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[1-[(3R)-1,1-dioxothiolan-3-yl]-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[1-[(3R)-1,1-dioxothiolan-3-yl]-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
PubChem CID27377556
Molecular FormulaC19H19N5O6S
Molecular Weight445.46 g/mol
Exact Mass445.11
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[1-[(3R)-1,1-dioxothiolan-3-yl]-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
SMILESO=C(Cn1cnc2c(cnn2[C@@H]2CCS(=O)(=O)C2)c1=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C19H19N5O6S/c25-17(20-6-12-1-2-15-16(5-12)30-11-29-15)8-23-10-21-18-14(19(23)26)7-22-24(18)13-3-4-31(27,28)9-13/h1-2,5,7,10,13H,3-4,6,8-9,11H2,(H,20,25)/t13-/m1/s1
InChIKeyFJNUBZIKPNZDNG-CYBMUJFWSA-N
XLogP-0.00
TPSA134.41 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.46
LogP ≤ 5-0.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(3,4-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 16798538
2-[1-[(3R)-1,1-dioxothiolan-3-yl]-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(4-ethoxyphenyl)acetamide
CID 27377590
2-[1-[(3R)-1,1-dioxothiolan-3-yl]-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 27377552
N-(1,3-benzodioxol-5-ylmethyl)-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 7222598
5-benzyl-1-(1,1-dioxothiolan-3-yl)pyrazolo[5,4-d]pyrimidin-4-one;ethane
CID 159431744
5-[(2,4-dichlorophenyl)methyl]-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazolo[5,4-d]pyrimidin-4-one
CID 27377607
1-[(3S)-1,1-dioxothiolan-3-yl]-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 27377575
N-(1,3-benzodioxol-5-ylmethyl)-2-(7-oxo-3-phenyltriazolo[4,5-d]pyrimidin-6-yl)acetamide
CID 7111154
(3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-oxopyrrolidine-3-carboxamide
CID 51939784
N-(1,3-benzodioxol-5-ylmethyl)-2-(1-oxoisoquinolin-2-yl)acetamide
CID 7284123
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-cyclopropyl-7-oxo-1-phenylpyrazolo[4,5-d]pyridazin-6-yl)acetamide
CID 30607406
N-(1,3-benzodioxol-5-yl)-2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide
CID 3237029

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[1-[(3R)-1,1-dioxothiolan-3-yl]-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[1-[(3R)-1,1-dioxothiolan-3-yl]-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide (CID 27377556) is N-(1,3-benzodioxol-5-ylmethyl)-2-[1-[(3R)-1,1-dioxothiolan-3-yl]-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[1-[(3R)-1,1-dioxothiolan-3-yl]-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[1-[(3R)-1,1-dioxothiolan-3-yl]-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide is O=C(Cn1cnc2c(cnn2[C@@H]2CCS(=O)(=O)C2)c1=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[1-[(3R)-1,1-dioxothiolan-3-yl]-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide?
The InChIKey is FJNUBZIKPNZDNG-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H19N5O6S/c25-17(20-6-12-1-2-15-16(5-12)30-11-29-15)8-23-10-21-18-14(19(23)26)7-22-24(18)13-3-4-31(27,28)9-13/h1-2,5,7,10,13H,3-4,6,8-9,11H2,(H,20,25)/t13-/m1/s1.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[1-[(3R)-1,1-dioxothiolan-3-yl]-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[1-[(3R)-1,1-dioxothiolan-3-yl]-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide has a molecular weight of 445.46 g/mol, XLogP of -0.00, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[1-[(3R)-1,1-dioxothiolan-3-yl]-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide is sourced from PubChem (CID 27377556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).