2-benzyl-4-[5-[(3-propan-2-yloxyphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phthalazin-1-one

C27H24N4O3S — CID 55764969

IUPAC2-benzyl-4-[5-[(3-propan-2-yloxyphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phthalazin-1-one
SMILESCC(C)Oc1cccc(CSc2nnc(-c3nn(Cc4ccccc4)c(=O)c4ccccc34)o2)c1
InChIInChI=1S/C27H24N4O3S/c1-18(2)33-21-12-8-11-20(15-21)17-35-27-29-28-25(34-27)24-22-13-6-7-14-23(22)26(32)31(30-24)16-19-9-4-3-5-10-19/h3-15,18H,16-17H2,1-2H3
InChIKeyUSBRMPOJCBUYLA-UHFFFAOYSA-N
MW484.58 g/mol
LogP5.57
Rot. Bonds8

About 2-benzyl-4-[5-[(3-propan-2-yloxyphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phthalazin-1-one

2-benzyl-4-[5-[(3-propan-2-yloxyphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phthalazin-1-one (PubChem CID 55764969) has the molecular formula C27H24N4O3S and a molecular weight of 484.58 g/mol. Its IUPAC name is 2-benzyl-4-[5-[(3-propan-2-yloxyphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phthalazin-1-one.

Molecular Properties

Compound Name2-benzyl-4-[5-[(3-propan-2-yloxyphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phthalazin-1-one
PubChem CID55764969
Molecular FormulaC27H24N4O3S
Molecular Weight484.58 g/mol
Exact Mass484.16
IUPAC Name2-benzyl-4-[5-[(3-propan-2-yloxyphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phthalazin-1-one
SMILESCC(C)Oc1cccc(CSc2nnc(-c3nn(Cc4ccccc4)c(=O)c4ccccc34)o2)c1
InChIInChI=1S/C27H24N4O3S/c1-18(2)33-21-12-8-11-20(15-21)17-35-27-29-28-25(34-27)24-22-13-6-7-14-23(22)26(32)31(30-24)16-19-9-4-3-5-10-19/h3-15,18H,16-17H2,1-2H3
InChIKeyUSBRMPOJCBUYLA-UHFFFAOYSA-N
XLogP5.57
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.58
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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CID 4858776
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CID 2083631
2-benzyl-4-[5-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phthalazin-1-one
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2-benzyl-4-[5-[1-(3-chloro-4-fluorophenyl)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]phthalazin-1-one
CID 60558509
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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
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CID 134014734
2-[[5-(3-benzyl-4-oxophthalazin-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-cyclopropylacetamide
CID 4813198
4-[3-(aminomethyl)phenyl]-2-benzylphthalazin-1-one;hydrochloride
CID 157040231
2-benzyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)phthalazin-1-one
CID 44721584
2-[(4-chlorophenyl)methyl]-4-(2-methylpyrimidin-5-yl)phthalazin-1-one
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2-ethyl-4-[5-(6-methoxy-2-pyridinyl)-1,3,4-oxadiazol-2-yl]phthalazin-1-one
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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-[5-[(3-propan-2-yloxyphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phthalazin-1-one?
The IUPAC name of 2-benzyl-4-[5-[(3-propan-2-yloxyphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phthalazin-1-one (CID 55764969) is 2-benzyl-4-[5-[(3-propan-2-yloxyphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phthalazin-1-one.
What is the SMILES notation for 2-benzyl-4-[5-[(3-propan-2-yloxyphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phthalazin-1-one?
The canonical SMILES for 2-benzyl-4-[5-[(3-propan-2-yloxyphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phthalazin-1-one is CC(C)Oc1cccc(CSc2nnc(-c3nn(Cc4ccccc4)c(=O)c4ccccc34)o2)c1.
What is the InChIKey of 2-benzyl-4-[5-[(3-propan-2-yloxyphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phthalazin-1-one?
The InChIKey is USBRMPOJCBUYLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O3S/c1-18(2)33-21-12-8-11-20(15-21)17-35-27-29-28-25(34-27)24-22-13-6-7-14-23(22)26(32)31(30-24)16-19-9-4-3-5-10-19/h3-15,18H,16-17H2,1-2H3.
What are the key properties of 2-benzyl-4-[5-[(3-propan-2-yloxyphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phthalazin-1-one?
2-benzyl-4-[5-[(3-propan-2-yloxyphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phthalazin-1-one has a molecular weight of 484.58 g/mol, XLogP of 5.57, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-[5-[(3-propan-2-yloxyphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phthalazin-1-one is sourced from PubChem (CID 55764969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).