4-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-2-(2-methylpropyl)phthalazin-1-one

C24H24N4O2S — CID 41080458

IUPAC4-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-2-(2-methylpropyl)phthalazin-1-one
SMILESCC(C)Cn1nc(C(=O)N2CCC[C@H]2c2nc3ccccc3s2)c2ccccc2c1=O
InChIInChI=1S/C24H24N4O2S/c1-15(2)14-28-23(29)17-9-4-3-8-16(17)21(26-28)24(30)27-13-7-11-19(27)22-25-18-10-5-6-12-20(18)31-22/h3-6,8-10,12,15,19H,7,11,13-14H2,1-2H3/t19-/m0/s1
InChIKeyFGJBFCATEKIHBV-IBGZPJMESA-N
MW432.55 g/mol
LogP4.64
Rot. Bonds4

About 4-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-2-(2-methylpropyl)phthalazin-1-one

4-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-2-(2-methylpropyl)phthalazin-1-one (PubChem CID 41080458) has the molecular formula C24H24N4O2S and a molecular weight of 432.55 g/mol. Its IUPAC name is 4-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-2-(2-methylpropyl)phthalazin-1-one.

Molecular Properties

Compound Name4-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-2-(2-methylpropyl)phthalazin-1-one
PubChem CID41080458
Molecular FormulaC24H24N4O2S
Molecular Weight432.55 g/mol
Exact Mass432.16
IUPAC Name4-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-2-(2-methylpropyl)phthalazin-1-one
SMILESCC(C)Cn1nc(C(=O)N2CCC[C@H]2c2nc3ccccc3s2)c2ccccc2c1=O
InChIInChI=1S/C24H24N4O2S/c1-15(2)14-28-23(29)17-9-4-3-8-16(17)21(26-28)24(30)27-13-7-11-19(27)22-25-18-10-5-6-12-20(18)31-22/h3-6,8-10,12,15,19H,7,11,13-14H2,1-2H3/t19-/m0/s1
InChIKeyFGJBFCATEKIHBV-IBGZPJMESA-N
XLogP4.64
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-2-(2-methylpropyl)phthalazin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazol-5-yl]methanone
CID 40986611
4-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-6-(2-methylpropyl)-1H-pyrimidin-2-one
CID 91838642
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-cyclopropylmethanone
CID 51471043
1-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]ethanone
CID 55416025
bis[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
CID 47087499
[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methanone
CID 97132942
2-ethyl-4-(2-phenylpyrrolidine-1-carbonyl)phthalazin-1-one
CID 75459961
[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone
CID 31920191
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2-chlorophenyl)methanone
CID 18097481
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 51143363
3-amino-1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-methylbutan-1-one;dihydrochloride
CID 120502466
7-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione
CID 55582095

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-2-(2-methylpropyl)phthalazin-1-one?
The IUPAC name of 4-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-2-(2-methylpropyl)phthalazin-1-one (CID 41080458) is 4-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-2-(2-methylpropyl)phthalazin-1-one.
What is the SMILES notation for 4-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-2-(2-methylpropyl)phthalazin-1-one?
The canonical SMILES for 4-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-2-(2-methylpropyl)phthalazin-1-one is CC(C)Cn1nc(C(=O)N2CCC[C@H]2c2nc3ccccc3s2)c2ccccc2c1=O.
What is the InChIKey of 4-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-2-(2-methylpropyl)phthalazin-1-one?
The InChIKey is FGJBFCATEKIHBV-IBGZPJMESA-N. The full InChI is InChI=1S/C24H24N4O2S/c1-15(2)14-28-23(29)17-9-4-3-8-16(17)21(26-28)24(30)27-13-7-11-19(27)22-25-18-10-5-6-12-20(18)31-22/h3-6,8-10,12,15,19H,7,11,13-14H2,1-2H3/t19-/m0/s1.
What are the key properties of 4-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-2-(2-methylpropyl)phthalazin-1-one?
4-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-2-(2-methylpropyl)phthalazin-1-one has a molecular weight of 432.55 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-2-(2-methylpropyl)phthalazin-1-one is sourced from PubChem (CID 41080458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).