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

C22H19N5O3S — CID 4813198

IUPAC2-[[5-(3-benzyl-4-oxophthalazin-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-cyclopropylacetamide
SMILESO=C(CSc1nnc(-c2nn(Cc3ccccc3)c(=O)c3ccccc23)o1)NC1CC1
InChIInChI=1S/C22H19N5O3S/c28-18(23-15-10-11-15)13-31-22-25-24-20(30-22)19-16-8-4-5-9-17(16)21(29)27(26-19)12-14-6-2-1-3-7-14/h1-9,15H,10-13H2,(H,23,28)
InChIKeyNBCHWIGPPYNBMS-UHFFFAOYSA-N
MW433.49 g/mol
LogP2.87
Rot. Bonds7

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

2-[[5-(3-benzyl-4-oxophthalazin-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-cyclopropylacetamide (PubChem CID 4813198) has the molecular formula C22H19N5O3S and a molecular weight of 433.49 g/mol. Its IUPAC name is 2-[[5-(3-benzyl-4-oxophthalazin-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-cyclopropylacetamide.

Molecular Properties

Compound Name2-[[5-(3-benzyl-4-oxophthalazin-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-cyclopropylacetamide
PubChem CID4813198
Molecular FormulaC22H19N5O3S
Molecular Weight433.49 g/mol
Exact Mass433.12
IUPAC Name2-[[5-(3-benzyl-4-oxophthalazin-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-cyclopropylacetamide
SMILESO=C(CSc1nnc(-c2nn(Cc3ccccc3)c(=O)c3ccccc23)o1)NC1CC1
InChIInChI=1S/C22H19N5O3S/c28-18(23-15-10-11-15)13-31-22-25-24-20(30-22)19-16-8-4-5-9-17(16)21(29)27(26-19)12-14-6-2-1-3-7-14/h1-9,15H,10-13H2,(H,23,28)
InChIKeyNBCHWIGPPYNBMS-UHFFFAOYSA-N
XLogP2.87
TPSA102.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[5-(3-benzyl-4-oxophthalazin-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 2083631
2-[[5-(3-benzyl-4-oxophthalazin-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-cyclohexyl-N-methylacetamide
CID 4813202
2-benzyl-4-[5-(3-oxobutylsulfanyl)-1,3,4-oxadiazol-2-yl]phthalazin-1-one
CID 4858776
2-[[5-(3-benzyl-4-oxophthalazin-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(2S)-2-cyano-3-methylbutan-2-yl]acetamide
CID 2078374
2-benzyl-4-[5-(2-piperidin-1-ylethylsulfanyl)-1,3,4-oxadiazol-2-yl]phthalazin-1-one
CID 134014734
2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-cyclopropylacetamide
CID 9165636
2-benzyl-4-[5-[(3-propan-2-yloxyphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phthalazin-1-one
CID 55764969
N-(1-benzylpiperidin-4-yl)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 26691415
2-benzyl-4-[5-[1-(3-chloro-4-fluorophenyl)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]phthalazin-1-one
CID 60558509
2-benzyl-4-[5-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phthalazin-1-one
CID 24651058
2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-cyclopentylacetamide
CID 2644640
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-hydroxy-4-phenylcyclohexyl)acetamide
CID 167745903

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-cyclopropylacetamide?
The IUPAC name of 2-[[5-(3-benzyl-4-oxophthalazin-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-cyclopropylacetamide (CID 4813198) is 2-[[5-(3-benzyl-4-oxophthalazin-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-cyclopropylacetamide.
What is the SMILES notation for 2-[[5-(3-benzyl-4-oxophthalazin-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-cyclopropylacetamide?
The canonical SMILES for 2-[[5-(3-benzyl-4-oxophthalazin-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-cyclopropylacetamide is O=C(CSc1nnc(-c2nn(Cc3ccccc3)c(=O)c3ccccc23)o1)NC1CC1.
What is the InChIKey of 2-[[5-(3-benzyl-4-oxophthalazin-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-cyclopropylacetamide?
The InChIKey is NBCHWIGPPYNBMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O3S/c28-18(23-15-10-11-15)13-31-22-25-24-20(30-22)19-16-8-4-5-9-17(16)21(29)27(26-19)12-14-6-2-1-3-7-14/h1-9,15H,10-13H2,(H,23,28).
What are the key properties of 2-[[5-(3-benzyl-4-oxophthalazin-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-cyclopropylacetamide?
2-[[5-(3-benzyl-4-oxophthalazin-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-cyclopropylacetamide has a molecular weight of 433.49 g/mol, XLogP of 2.87, 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-cyclopropylacetamide is sourced from PubChem (CID 4813198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).