2-[[5-(3-benzyl-4-oxophthalazin-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide

C25H17ClFN5O3S — CID 4533545

IUPAC2-[[5-(3-benzyl-4-oxophthalazin-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide
SMILESO=C(CSc1nnc(-c2nn(Cc3ccccc3)c(=O)c3ccccc23)o1)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C25H17ClFN5O3S/c26-19-12-16(10-11-20(19)27)28-21(33)14-36-25-30-29-23(35-25)22-17-8-4-5-9-18(17)24(34)32(31-22)13-15-6-2-1-3-7-15/h1-12H,13-14H2,(H,28,33)
InChIKeyUKVCPNRABPEULL-UHFFFAOYSA-N
MW521.96 g/mol
LogP5.02
Rot. Bonds7

About 2-[[5-(3-benzyl-4-oxophthalazin-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide

2-[[5-(3-benzyl-4-oxophthalazin-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide (PubChem CID 4533545) has the molecular formula C25H17ClFN5O3S and a molecular weight of 521.96 g/mol. Its IUPAC name is 2-[[5-(3-benzyl-4-oxophthalazin-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(3-benzyl-4-oxophthalazin-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide
PubChem CID4533545
Molecular FormulaC25H17ClFN5O3S
Molecular Weight521.96 g/mol
Exact Mass521.07
IUPAC Name2-[[5-(3-benzyl-4-oxophthalazin-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide
SMILESO=C(CSc1nnc(-c2nn(Cc3ccccc3)c(=O)c3ccccc23)o1)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C25H17ClFN5O3S/c26-19-12-16(10-11-20(19)27)28-21(33)14-36-25-30-29-23(35-25)22-17-8-4-5-9-18(17)24(34)32(31-22)13-15-6-2-1-3-7-15/h1-12H,13-14H2,(H,28,33)
InChIKeyUKVCPNRABPEULL-UHFFFAOYSA-N
XLogP5.02
TPSA102.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.96
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-benzyl-4-oxophthalazin-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide?
The IUPAC name of 2-[[5-(3-benzyl-4-oxophthalazin-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide (CID 4533545) is 2-[[5-(3-benzyl-4-oxophthalazin-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[[5-(3-benzyl-4-oxophthalazin-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide?
The canonical SMILES for 2-[[5-(3-benzyl-4-oxophthalazin-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide is O=C(CSc1nnc(-c2nn(Cc3ccccc3)c(=O)c3ccccc23)o1)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of 2-[[5-(3-benzyl-4-oxophthalazin-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide?
The InChIKey is UKVCPNRABPEULL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClFN5O3S/c26-19-12-16(10-11-20(19)27)28-21(33)14-36-25-30-29-23(35-25)22-17-8-4-5-9-18(17)24(34)32(31-22)13-15-6-2-1-3-7-15/h1-12H,13-14H2,(H,28,33).
What are the key properties of 2-[[5-(3-benzyl-4-oxophthalazin-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide?
2-[[5-(3-benzyl-4-oxophthalazin-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide has a molecular weight of 521.96 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-benzyl-4-oxophthalazin-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide is sourced from PubChem (CID 4533545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).