2-[[2-(1,3-benzodioxol-5-yl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-[(2R)-4-phenylbutan-2-yl]acetamide

C24H23N5O4S — CID 92748983

IUPAC2-[[2-(1,3-benzodioxol-5-yl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-[(2R)-4-phenylbutan-2-yl]acetamide
SMILESC[C@H](CCc1ccccc1)NC(=O)CSc1nc(-c2ccc3c(c2)OCO3)nc2cc(=O)[nH]n12
InChIInChI=1S/C24H23N5O4S/c1-15(7-8-16-5-3-2-4-6-16)25-22(31)13-34-24-27-23(26-20-12-21(30)28-29(20)24)17-9-10-18-19(11-17)33-14-32-18/h2-6,9-12,15H,7-8,13-14H2,1H3,(H,25,31)(H,28,30)/t15-/m1/s1
InChIKeyHIRRCQFIXQOLMH-OAHLLOKOSA-N
MW477.55 g/mol
LogP3.04
Rot. Bonds8

About 2-[[2-(1,3-benzodioxol-5-yl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-[(2R)-4-phenylbutan-2-yl]acetamide

2-[[2-(1,3-benzodioxol-5-yl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-[(2R)-4-phenylbutan-2-yl]acetamide (PubChem CID 92748983) has the molecular formula C24H23N5O4S and a molecular weight of 477.55 g/mol. Its IUPAC name is 2-[[2-(1,3-benzodioxol-5-yl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-[(2R)-4-phenylbutan-2-yl]acetamide.

Molecular Properties

Compound Name2-[[2-(1,3-benzodioxol-5-yl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-[(2R)-4-phenylbutan-2-yl]acetamide
PubChem CID92748983
Molecular FormulaC24H23N5O4S
Molecular Weight477.55 g/mol
Exact Mass477.15
IUPAC Name2-[[2-(1,3-benzodioxol-5-yl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-[(2R)-4-phenylbutan-2-yl]acetamide
SMILESC[C@H](CCc1ccccc1)NC(=O)CSc1nc(-c2ccc3c(c2)OCO3)nc2cc(=O)[nH]n12
InChIInChI=1S/C24H23N5O4S/c1-15(7-8-16-5-3-2-4-6-16)25-22(31)13-34-24-27-23(26-20-12-21(30)28-29(20)24)17-9-10-18-19(11-17)33-14-32-18/h2-6,9-12,15H,7-8,13-14H2,1H3,(H,25,31)(H,28,30)/t15-/m1/s1
InChIKeyHIRRCQFIXQOLMH-OAHLLOKOSA-N
XLogP3.04
TPSA110.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.55
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[[2-(1,3-benzodioxol-5-yl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-[(2R)-4-phenylbutan-2-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1,3-benzodioxol-5-yl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-[(2R)-4-phenylbutan-2-yl]acetamide?
The IUPAC name of 2-[[2-(1,3-benzodioxol-5-yl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-[(2R)-4-phenylbutan-2-yl]acetamide (CID 92748983) is 2-[[2-(1,3-benzodioxol-5-yl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-[(2R)-4-phenylbutan-2-yl]acetamide.
What is the SMILES notation for 2-[[2-(1,3-benzodioxol-5-yl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-[(2R)-4-phenylbutan-2-yl]acetamide?
The canonical SMILES for 2-[[2-(1,3-benzodioxol-5-yl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-[(2R)-4-phenylbutan-2-yl]acetamide is C[C@H](CCc1ccccc1)NC(=O)CSc1nc(-c2ccc3c(c2)OCO3)nc2cc(=O)[nH]n12.
What is the InChIKey of 2-[[2-(1,3-benzodioxol-5-yl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-[(2R)-4-phenylbutan-2-yl]acetamide?
The InChIKey is HIRRCQFIXQOLMH-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H23N5O4S/c1-15(7-8-16-5-3-2-4-6-16)25-22(31)13-34-24-27-23(26-20-12-21(30)28-29(20)24)17-9-10-18-19(11-17)33-14-32-18/h2-6,9-12,15H,7-8,13-14H2,1H3,(H,25,31)(H,28,30)/t15-/m1/s1.
What are the key properties of 2-[[2-(1,3-benzodioxol-5-yl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-[(2R)-4-phenylbutan-2-yl]acetamide?
2-[[2-(1,3-benzodioxol-5-yl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-[(2R)-4-phenylbutan-2-yl]acetamide has a molecular weight of 477.55 g/mol, XLogP of 3.04, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1,3-benzodioxol-5-yl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-[(2R)-4-phenylbutan-2-yl]acetamide is sourced from PubChem (CID 92748983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).