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

C26H27N5O3S — CID 4813202

IUPAC2-[[5-(3-benzyl-4-oxophthalazin-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-cyclohexyl-N-methylacetamide
SMILESCN(C(=O)CSc1nnc(-c2nn(Cc3ccccc3)c(=O)c3ccccc23)o1)C1CCCCC1
InChIInChI=1S/C26H27N5O3S/c1-30(19-12-6-3-7-13-19)22(32)17-35-26-28-27-24(34-26)23-20-14-8-9-15-21(20)25(33)31(29-23)16-18-10-4-2-5-11-18/h2,4-5,8-11,14-15,19H,3,6-7,12-13,16-17H2,1H3
InChIKeyBVZQAUCSWXXSGD-UHFFFAOYSA-N
MW489.60 g/mol
LogP4.38
Rot. Bonds7

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

2-[[5-(3-benzyl-4-oxophthalazin-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-cyclohexyl-N-methylacetamide (PubChem CID 4813202) has the molecular formula C26H27N5O3S and a molecular weight of 489.60 g/mol. Its IUPAC name is 2-[[5-(3-benzyl-4-oxophthalazin-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-cyclohexyl-N-methylacetamide.

Molecular Properties

Compound Name2-[[5-(3-benzyl-4-oxophthalazin-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-cyclohexyl-N-methylacetamide
PubChem CID4813202
Molecular FormulaC26H27N5O3S
Molecular Weight489.60 g/mol
Exact Mass489.18
IUPAC Name2-[[5-(3-benzyl-4-oxophthalazin-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-cyclohexyl-N-methylacetamide
SMILESCN(C(=O)CSc1nnc(-c2nn(Cc3ccccc3)c(=O)c3ccccc23)o1)C1CCCCC1
InChIInChI=1S/C26H27N5O3S/c1-30(19-12-6-3-7-13-19)22(32)17-35-26-28-27-24(34-26)23-20-14-8-9-15-21(20)25(33)31(29-23)16-18-10-4-2-5-11-18/h2,4-5,8-11,14-15,19H,3,6-7,12-13,16-17H2,1H3
InChIKeyBVZQAUCSWXXSGD-UHFFFAOYSA-N
XLogP4.38
TPSA94.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[[5-(3-benzyl-4-oxophthalazin-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-cyclohexyl-N-methylacetamide with MolForge

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Related Compounds

2-[[5-(3-benzyl-4-oxophthalazin-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-cyclopropylacetamide
CID 4813198
2-benzyl-4-[5-(3-oxobutylsulfanyl)-1,3,4-oxadiazol-2-yl]phthalazin-1-one
CID 4858776
2-benzyl-4-[5-(2-piperidin-1-ylethylsulfanyl)-1,3,4-oxadiazol-2-yl]phthalazin-1-one
CID 134014734
2-[[5-(3-benzyl-4-oxophthalazin-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 2083631
2-benzyl-4-[5-[(3-propan-2-yloxyphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phthalazin-1-one
CID 55764969
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
N-cyclohexyl-N-methyl-2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 3651153
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-benzyl-4-[5-[1-(3-chloro-4-fluorophenyl)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]phthalazin-1-one
CID 60558509
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-cyclohexyl-N-cyclopropylacetamide
CID 55587522
1-benzyl-N-cycloheptyl-N-methyl-6-oxopyridazine-3-carboxamide
CID 51287190
N-cyclohexyl-N-methyl-2-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide
CID 7515514

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-cyclohexyl-N-methylacetamide?
The IUPAC name of 2-[[5-(3-benzyl-4-oxophthalazin-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-cyclohexyl-N-methylacetamide (CID 4813202) is 2-[[5-(3-benzyl-4-oxophthalazin-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-cyclohexyl-N-methylacetamide.
What is the SMILES notation for 2-[[5-(3-benzyl-4-oxophthalazin-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-cyclohexyl-N-methylacetamide?
The canonical SMILES for 2-[[5-(3-benzyl-4-oxophthalazin-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-cyclohexyl-N-methylacetamide is CN(C(=O)CSc1nnc(-c2nn(Cc3ccccc3)c(=O)c3ccccc23)o1)C1CCCCC1.
What is the InChIKey of 2-[[5-(3-benzyl-4-oxophthalazin-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-cyclohexyl-N-methylacetamide?
The InChIKey is BVZQAUCSWXXSGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3S/c1-30(19-12-6-3-7-13-19)22(32)17-35-26-28-27-24(34-26)23-20-14-8-9-15-21(20)25(33)31(29-23)16-18-10-4-2-5-11-18/h2,4-5,8-11,14-15,19H,3,6-7,12-13,16-17H2,1H3.
What are the key properties of 2-[[5-(3-benzyl-4-oxophthalazin-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-cyclohexyl-N-methylacetamide?
2-[[5-(3-benzyl-4-oxophthalazin-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-cyclohexyl-N-methylacetamide has a molecular weight of 489.60 g/mol, XLogP of 4.38, 7 rotatable bonds, 0 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-cyclohexyl-N-methylacetamide is sourced from PubChem (CID 4813202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).