N-(5-methyl-1,2-oxazol-3-yl)-2-[[1-(3-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide

C18H16N6O3S — CID 135600226

IUPACN-(5-methyl-1,2-oxazol-3-yl)-2-[[1-(3-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
SMILESCc1cccc(-n2ncc3c(=O)[nH]c(SCC(=O)Nc4cc(C)on4)nc32)c1
InChIInChI=1S/C18H16N6O3S/c1-10-4-3-5-12(6-10)24-16-13(8-19-24)17(26)22-18(21-16)28-9-15(25)20-14-7-11(2)27-23-14/h3-8H,9H2,1-2H3,(H,20,23,25)(H,21,22,26)
InChIKeyAVGHKRREZBUOEN-UHFFFAOYSA-N
MW396.43 g/mol
LogP2.44
Rot. Bonds5

About N-(5-methyl-1,2-oxazol-3-yl)-2-[[1-(3-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide

N-(5-methyl-1,2-oxazol-3-yl)-2-[[1-(3-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide (PubChem CID 135600226) has the molecular formula C18H16N6O3S and a molecular weight of 396.43 g/mol. Its IUPAC name is N-(5-methyl-1,2-oxazol-3-yl)-2-[[1-(3-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(5-methyl-1,2-oxazol-3-yl)-2-[[1-(3-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
PubChem CID135600226
Molecular FormulaC18H16N6O3S
Molecular Weight396.43 g/mol
Exact Mass396.10
IUPAC NameN-(5-methyl-1,2-oxazol-3-yl)-2-[[1-(3-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
SMILESCc1cccc(-n2ncc3c(=O)[nH]c(SCC(=O)Nc4cc(C)on4)nc32)c1
InChIInChI=1S/C18H16N6O3S/c1-10-4-3-5-12(6-10)24-16-13(8-19-24)17(26)22-18(21-16)28-9-15(25)20-14-7-11(2)27-23-14/h3-8H,9H2,1-2H3,(H,20,23,25)(H,21,22,26)
InChIKeyAVGHKRREZBUOEN-UHFFFAOYSA-N
XLogP2.44
TPSA118.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.43
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-(5-methyl-1,2-oxazol-3-yl)-2-[[1-(3-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(5-methyl-1,2-oxazol-3-yl)-2-[[1-(3-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
The IUPAC name of N-(5-methyl-1,2-oxazol-3-yl)-2-[[1-(3-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide (CID 135600226) is N-(5-methyl-1,2-oxazol-3-yl)-2-[[1-(3-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(5-methyl-1,2-oxazol-3-yl)-2-[[1-(3-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
The canonical SMILES for N-(5-methyl-1,2-oxazol-3-yl)-2-[[1-(3-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide is Cc1cccc(-n2ncc3c(=O)[nH]c(SCC(=O)Nc4cc(C)on4)nc32)c1.
What is the InChIKey of N-(5-methyl-1,2-oxazol-3-yl)-2-[[1-(3-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
The InChIKey is AVGHKRREZBUOEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O3S/c1-10-4-3-5-12(6-10)24-16-13(8-19-24)17(26)22-18(21-16)28-9-15(25)20-14-7-11(2)27-23-14/h3-8H,9H2,1-2H3,(H,20,23,25)(H,21,22,26).
What are the key properties of N-(5-methyl-1,2-oxazol-3-yl)-2-[[1-(3-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
N-(5-methyl-1,2-oxazol-3-yl)-2-[[1-(3-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide has a molecular weight of 396.43 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methyl-1,2-oxazol-3-yl)-2-[[1-(3-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide is sourced from PubChem (CID 135600226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).