N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-(2-fluorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetamide

C23H22FN5O4S — CID 20942573

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-(2-fluorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetamide
SMILESCOc1ccc(CCNC(=O)CSc2nc(-c3ccccc3F)nc3cc(=O)[nH]n23)cc1OC
InChIInChI=1S/C23H22FN5O4S/c1-32-17-8-7-14(11-18(17)33-2)9-10-25-21(31)13-34-23-27-22(15-5-3-4-6-16(15)24)26-19-12-20(30)28-29(19)23/h3-8,11-12H,9-10,13H2,1-2H3,(H,25,31)(H,28,30)
InChIKeyCWYOQWHJISCZDK-UHFFFAOYSA-N
MW483.53 g/mol
LogP2.69
Rot. Bonds9

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-(2-fluorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-(2-fluorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetamide (PubChem CID 20942573) has the molecular formula C23H22FN5O4S and a molecular weight of 483.53 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-(2-fluorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-(2-fluorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetamide
PubChem CID20942573
Molecular FormulaC23H22FN5O4S
Molecular Weight483.53 g/mol
Exact Mass483.14
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-(2-fluorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetamide
SMILESCOc1ccc(CCNC(=O)CSc2nc(-c3ccccc3F)nc3cc(=O)[nH]n23)cc1OC
InChIInChI=1S/C23H22FN5O4S/c1-32-17-8-7-14(11-18(17)33-2)9-10-25-21(31)13-34-23-27-22(15-5-3-4-6-16(15)24)26-19-12-20(30)28-29(19)23/h3-8,11-12H,9-10,13H2,1-2H3,(H,25,31)(H,28,30)
InChIKeyCWYOQWHJISCZDK-UHFFFAOYSA-N
XLogP2.69
TPSA110.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.53
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(5-chloro-2-methoxyphenyl)-2-[(7-oxo-2-phenyl-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl)sulfanyl]acetamide
CID 20942541
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[3-(2-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide
CID 16806809
N-(3-methylbutyl)-2-[(7-oxo-2-phenyl-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl)sulfanyl]acetamide
CID 46337852
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2528866
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(5-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
CID 135954271
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(3-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1039844
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3437275
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-hydroxy-1-(3-methylphenyl)-6-oxopyrimidin-2-yl]sulfanylacetamide
CID 135648213
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[3-(3,4-dimethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 43936236
2-[(4-amino-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 7196821
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2667389
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-methyl-4-oxo-7-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 45499345

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-(2-fluorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-(2-fluorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetamide (CID 20942573) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-(2-fluorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-(2-fluorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-(2-fluorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetamide is COc1ccc(CCNC(=O)CSc2nc(-c3ccccc3F)nc3cc(=O)[nH]n23)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-(2-fluorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetamide?
The InChIKey is CWYOQWHJISCZDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O4S/c1-32-17-8-7-14(11-18(17)33-2)9-10-25-21(31)13-34-23-27-22(15-5-3-4-6-16(15)24)26-19-12-20(30)28-29(19)23/h3-8,11-12H,9-10,13H2,1-2H3,(H,25,31)(H,28,30).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-(2-fluorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-(2-fluorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetamide has a molecular weight of 483.53 g/mol, XLogP of 2.69, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-(2-fluorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetamide is sourced from PubChem (CID 20942573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).