2-[2-[4-(1,3-benzothiazole-2-carbonyl)piperidin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one

C24H22N4O3S — CID 16670594

IUPAC2-[2-[4-(1,3-benzothiazole-2-carbonyl)piperidin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one
SMILESCc1nn(CC(=O)N2CCC(C(=O)c3nc4ccccc4s3)CC2)c(=O)c2ccccc12
InChIInChI=1S/C24H22N4O3S/c1-15-17-6-2-3-7-18(17)24(31)28(26-15)14-21(29)27-12-10-16(11-13-27)22(30)23-25-19-8-4-5-9-20(19)32-23/h2-9,16H,10-14H2,1H3
InChIKeyWSEPYLAUBQOSAW-UHFFFAOYSA-N
MW446.53 g/mol
LogP3.44
Rot. Bonds4

About 2-[2-[4-(1,3-benzothiazole-2-carbonyl)piperidin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one

2-[2-[4-(1,3-benzothiazole-2-carbonyl)piperidin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one (PubChem CID 16670594) has the molecular formula C24H22N4O3S and a molecular weight of 446.53 g/mol. Its IUPAC name is 2-[2-[4-(1,3-benzothiazole-2-carbonyl)piperidin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one.

Molecular Properties

Compound Name2-[2-[4-(1,3-benzothiazole-2-carbonyl)piperidin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one
PubChem CID16670594
Molecular FormulaC24H22N4O3S
Molecular Weight446.53 g/mol
Exact Mass446.14
IUPAC Name2-[2-[4-(1,3-benzothiazole-2-carbonyl)piperidin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one
SMILESCc1nn(CC(=O)N2CCC(C(=O)c3nc4ccccc4s3)CC2)c(=O)c2ccccc12
InChIInChI=1S/C24H22N4O3S/c1-15-17-6-2-3-7-18(17)24(31)28(26-15)14-21(29)27-12-10-16(11-13-27)22(30)23-25-19-8-4-5-9-20(19)32-23/h2-9,16H,10-14H2,1H3
InChIKeyWSEPYLAUBQOSAW-UHFFFAOYSA-N
XLogP3.44
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[2-[4-(1,3-benzothiazole-2-carbonyl)piperidin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one with MolForge

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Related Compounds

2-[2-(4-ethoxypiperidin-1-yl)-2-oxoethyl]-4-methylphthalazin-1-one
CID 56817728
2-[2-[(4S)-4-aminoazepan-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one
CID 95724840
4-methyl-2-[2-oxo-2-(4-pyridin-4-yloxypiperidin-1-yl)ethyl]phthalazin-1-one
CID 70743963
5-[2-[4-(1,3-benzothiazole-2-carbonyl)piperidin-1-yl]-2-oxoethyl]-3-methyl-1,3-thiazolidine-2,4-dione
CID 16670913
1-[4-(1,3-benzothiazole-2-carbonyl)piperidin-1-yl]-3-(tetrazol-1-yl)propan-1-one
CID 16670610
2-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]-4-methylphthalazin-1-one
CID 110884426
1-[2-(4-methyl-1-oxophthalazin-2-yl)acetyl]piperidine-3-carboxamide
CID 51075869
2-[2-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one
CID 70737171
2-[2-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one
CID 56704664
2-[2-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one
CID 86824471
(4-aminocyclohexyl)-(1,3-benzothiazol-2-yl)methanone
CID 67315824
1-[2-(4-methyl-1-oxophthalazin-2-yl)acetyl]piperidine-2-carboxylic acid
CID 75421935

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(1,3-benzothiazole-2-carbonyl)piperidin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one?
The IUPAC name of 2-[2-[4-(1,3-benzothiazole-2-carbonyl)piperidin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one (CID 16670594) is 2-[2-[4-(1,3-benzothiazole-2-carbonyl)piperidin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one.
What is the SMILES notation for 2-[2-[4-(1,3-benzothiazole-2-carbonyl)piperidin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one?
The canonical SMILES for 2-[2-[4-(1,3-benzothiazole-2-carbonyl)piperidin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one is Cc1nn(CC(=O)N2CCC(C(=O)c3nc4ccccc4s3)CC2)c(=O)c2ccccc12.
What is the InChIKey of 2-[2-[4-(1,3-benzothiazole-2-carbonyl)piperidin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one?
The InChIKey is WSEPYLAUBQOSAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O3S/c1-15-17-6-2-3-7-18(17)24(31)28(26-15)14-21(29)27-12-10-16(11-13-27)22(30)23-25-19-8-4-5-9-20(19)32-23/h2-9,16H,10-14H2,1H3.
What are the key properties of 2-[2-[4-(1,3-benzothiazole-2-carbonyl)piperidin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one?
2-[2-[4-(1,3-benzothiazole-2-carbonyl)piperidin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one has a molecular weight of 446.53 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(1,3-benzothiazole-2-carbonyl)piperidin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one is sourced from PubChem (CID 16670594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).