N-[(4-ethoxyphenyl)methyl]-2-[3-(4-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanylacetamide

C25H26N4O3S — CID 50804537

IUPACN-[(4-ethoxyphenyl)methyl]-2-[3-(4-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanylacetamide
SMILESCCOc1ccc(CNC(=O)CSc2cc(C)nc3c(-c4ccc(OC)cc4)cnn23)cc1
InChIInChI=1S/C25H26N4O3S/c1-4-32-21-9-5-18(6-10-21)14-26-23(30)16-33-24-13-17(2)28-25-22(15-27-29(24)25)19-7-11-20(31-3)12-8-19/h5-13,15H,4,14,16H2,1-3H3,(H,26,30)
InChIKeyMGNUKZDLFHRYGR-UHFFFAOYSA-N
MW462.58 g/mol
LogP4.52
Rot. Bonds9

About N-[(4-ethoxyphenyl)methyl]-2-[3-(4-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanylacetamide

N-[(4-ethoxyphenyl)methyl]-2-[3-(4-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanylacetamide (PubChem CID 50804537) has the molecular formula C25H26N4O3S and a molecular weight of 462.58 g/mol. Its IUPAC name is N-[(4-ethoxyphenyl)methyl]-2-[3-(4-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[(4-ethoxyphenyl)methyl]-2-[3-(4-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanylacetamide
PubChem CID50804537
Molecular FormulaC25H26N4O3S
Molecular Weight462.58 g/mol
Exact Mass462.17
IUPAC NameN-[(4-ethoxyphenyl)methyl]-2-[3-(4-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanylacetamide
SMILESCCOc1ccc(CNC(=O)CSc2cc(C)nc3c(-c4ccc(OC)cc4)cnn23)cc1
InChIInChI=1S/C25H26N4O3S/c1-4-32-21-9-5-18(6-10-21)14-26-23(30)16-33-24-13-17(2)28-25-22(15-27-29(24)25)19-7-11-20(31-3)12-8-19/h5-13,15H,4,14,16H2,1-3H3,(H,26,30)
InChIKeyMGNUKZDLFHRYGR-UHFFFAOYSA-N
XLogP4.52
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(3-chlorophenyl)methyl]-2-[3-(4-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanylacetamide
CID 46358756
2-[3-(3,4-dimethoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanyl-N-[(4-ethylphenyl)methyl]acetamide
CID 50804531
2-[3-(3,4-dimethoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide
CID 50804236
N-[(2-methoxyphenyl)methyl]-2-[3-(4-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanylacetamide
CID 50804378
N-[(2R)-butan-2-yl]-2-[3-(4-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanylacetamide
CID 92893191
N-cyclopentyl-2-[3-(4-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanylacetamide
CID 50804416
2-[3-(3,4-dimethoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide
CID 46358739
2-[3-(3,4-dimethoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanyl-N-(1-phenylethyl)acetamide
CID 50804369
2-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 4638991
2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 2302373
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(6-methoxynaphthalen-2-yl)methyl]acetamide
CID 30307528
2-[3-(4-chlorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide
CID 3823873

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethoxyphenyl)methyl]-2-[3-(4-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanylacetamide?
The IUPAC name of N-[(4-ethoxyphenyl)methyl]-2-[3-(4-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanylacetamide (CID 50804537) is N-[(4-ethoxyphenyl)methyl]-2-[3-(4-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanylacetamide.
What is the SMILES notation for N-[(4-ethoxyphenyl)methyl]-2-[3-(4-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanylacetamide?
The canonical SMILES for N-[(4-ethoxyphenyl)methyl]-2-[3-(4-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanylacetamide is CCOc1ccc(CNC(=O)CSc2cc(C)nc3c(-c4ccc(OC)cc4)cnn23)cc1.
What is the InChIKey of N-[(4-ethoxyphenyl)methyl]-2-[3-(4-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanylacetamide?
The InChIKey is MGNUKZDLFHRYGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3S/c1-4-32-21-9-5-18(6-10-21)14-26-23(30)16-33-24-13-17(2)28-25-22(15-27-29(24)25)19-7-11-20(31-3)12-8-19/h5-13,15H,4,14,16H2,1-3H3,(H,26,30).
What are the key properties of N-[(4-ethoxyphenyl)methyl]-2-[3-(4-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanylacetamide?
N-[(4-ethoxyphenyl)methyl]-2-[3-(4-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanylacetamide has a molecular weight of 462.58 g/mol, XLogP of 4.52, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethoxyphenyl)methyl]-2-[3-(4-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanylacetamide is sourced from PubChem (CID 50804537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).