2-[2-(1-benzofuran-2-yl)-5-ethyl-7-oxo-6-piperazin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]acetamide

C27H26F5N7O3S — CID 176994337

IUPAC2-[2-(1-benzofuran-2-yl)-5-ethyl-7-oxo-6-piperazin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]acetamide
SMILESCCc1c(N2CCNCC2)c(=O)n2nc(-c3cc4ccccc4o3)nc2n1CC(=O)Nc1ccc(S(F)(F)(F)(F)F)cc1
InChIInChI=1S/C27H26F5N7O3S/c1-2-20-24(37-13-11-33-12-14-37)26(41)39-27(35-25(36-39)22-15-17-5-3-4-6-21(17)42-22)38(20)16-23(40)34-18-7-9-19(10-8-18)43(28,29,30,31)32/h3-10,15,33H,2,11-14,16H2,1H3,(H,34,40)
InChIKeyOYIBNYOXCKBRDD-UHFFFAOYSA-N
MW623.61 g/mol
LogP5.57
Rot. Bonds7

About 2-[2-(1-benzofuran-2-yl)-5-ethyl-7-oxo-6-piperazin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]acetamide

2-[2-(1-benzofuran-2-yl)-5-ethyl-7-oxo-6-piperazin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]acetamide (PubChem CID 176994337) has the molecular formula C27H26F5N7O3S and a molecular weight of 623.61 g/mol. Its IUPAC name is 2-[2-(1-benzofuran-2-yl)-5-ethyl-7-oxo-6-piperazin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[2-(1-benzofuran-2-yl)-5-ethyl-7-oxo-6-piperazin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]acetamide
PubChem CID176994337
Molecular FormulaC27H26F5N7O3S
Molecular Weight623.61 g/mol
Exact Mass623.17
IUPAC Name2-[2-(1-benzofuran-2-yl)-5-ethyl-7-oxo-6-piperazin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]acetamide
SMILESCCc1c(N2CCNCC2)c(=O)n2nc(-c3cc4ccccc4o3)nc2n1CC(=O)Nc1ccc(S(F)(F)(F)(F)F)cc1
InChIInChI=1S/C27H26F5N7O3S/c1-2-20-24(37-13-11-33-12-14-37)26(41)39-27(35-25(36-39)22-15-17-5-3-4-6-21(17)42-22)38(20)16-23(40)34-18-7-9-19(10-8-18)43(28,29,30,31)32/h3-10,15,33H,2,11-14,16H2,1H3,(H,34,40)
InChIKeyOYIBNYOXCKBRDD-UHFFFAOYSA-N
XLogP5.57
TPSA109.70 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.61
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[2-(1-benzofuran-2-yl)-5-ethyl-7-oxo-6-piperazin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-benzofuran-2-yl)-5-ethyl-7-oxo-6-piperazin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]acetamide?
The IUPAC name of 2-[2-(1-benzofuran-2-yl)-5-ethyl-7-oxo-6-piperazin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]acetamide (CID 176994337) is 2-[2-(1-benzofuran-2-yl)-5-ethyl-7-oxo-6-piperazin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]acetamide.
What is the SMILES notation for 2-[2-(1-benzofuran-2-yl)-5-ethyl-7-oxo-6-piperazin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]acetamide?
The canonical SMILES for 2-[2-(1-benzofuran-2-yl)-5-ethyl-7-oxo-6-piperazin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]acetamide is CCc1c(N2CCNCC2)c(=O)n2nc(-c3cc4ccccc4o3)nc2n1CC(=O)Nc1ccc(S(F)(F)(F)(F)F)cc1.
What is the InChIKey of 2-[2-(1-benzofuran-2-yl)-5-ethyl-7-oxo-6-piperazin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]acetamide?
The InChIKey is OYIBNYOXCKBRDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F5N7O3S/c1-2-20-24(37-13-11-33-12-14-37)26(41)39-27(35-25(36-39)22-15-17-5-3-4-6-21(17)42-22)38(20)16-23(40)34-18-7-9-19(10-8-18)43(28,29,30,31)32/h3-10,15,33H,2,11-14,16H2,1H3,(H,34,40).
What are the key properties of 2-[2-(1-benzofuran-2-yl)-5-ethyl-7-oxo-6-piperazin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]acetamide?
2-[2-(1-benzofuran-2-yl)-5-ethyl-7-oxo-6-piperazin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]acetamide has a molecular weight of 623.61 g/mol, XLogP of 5.57, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-benzofuran-2-yl)-5-ethyl-7-oxo-6-piperazin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]acetamide is sourced from PubChem (CID 176994337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).