4-[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one

C22H20N4O2S — CID 9070423

IUPAC4-[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one
SMILESO=C(Cc1n[nH]c(=O)c2ccccc12)N1CCC[C@H](c2nc3ccccc3s2)C1
InChIInChI=1S/C22H20N4O2S/c27-20(12-18-15-7-1-2-8-16(15)21(28)25-24-18)26-11-5-6-14(13-26)22-23-17-9-3-4-10-19(17)29-22/h1-4,7-10,14H,5-6,11-13H2,(H,25,28)/t14-/m0/s1
InChIKeyOQEJKGLRQHFHIR-AWEZNQCLSA-N
MW404.50 g/mol
LogP3.48
Rot. Bonds3

About 4-[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one

4-[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one (PubChem CID 9070423) has the molecular formula C22H20N4O2S and a molecular weight of 404.50 g/mol. Its IUPAC name is 4-[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one
PubChem CID9070423
Molecular FormulaC22H20N4O2S
Molecular Weight404.50 g/mol
Exact Mass404.13
IUPAC Name4-[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one
SMILESO=C(Cc1n[nH]c(=O)c2ccccc12)N1CCC[C@H](c2nc3ccccc3s2)C1
InChIInChI=1S/C22H20N4O2S/c27-20(12-18-15-7-1-2-8-16(15)21(28)25-24-18)26-11-5-6-14(13-26)22-23-17-9-3-4-10-19(17)29-22/h1-4,7-10,14H,5-6,11-13H2,(H,25,28)/t14-/m0/s1
InChIKeyOQEJKGLRQHFHIR-AWEZNQCLSA-N
XLogP3.48
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one with MolForge

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Related Compounds

4-[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one
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1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-methylsulfanylethanone
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3-[2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-2-methylquinazolin-4-one
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CID 40804818
4-[2-[3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one
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3-[2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-1,3-thiazolidin-4-one
CID 42907207
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-cyclohexylpropan-1-one
CID 9235881
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-4-morpholin-4-ylbutane-1,4-dione
CID 9235840
[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-[2-(methylamino)-2-oxoethyl]azanium
CID 8772647
(3R)-3-[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3H-2-benzofuran-1-one
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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one (CID 9070423) is 4-[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one is O=C(Cc1n[nH]c(=O)c2ccccc12)N1CCC[C@H](c2nc3ccccc3s2)C1.
What is the InChIKey of 4-[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one?
The InChIKey is OQEJKGLRQHFHIR-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H20N4O2S/c27-20(12-18-15-7-1-2-8-16(15)21(28)25-24-18)26-11-5-6-14(13-26)22-23-17-9-3-4-10-19(17)29-22/h1-4,7-10,14H,5-6,11-13H2,(H,25,28)/t14-/m0/s1.
What are the key properties of 4-[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one?
4-[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one has a molecular weight of 404.50 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one is sourced from PubChem (CID 9070423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).