1-[[4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]phenyl]methyl]pyrrolidine-2,5-dione

C24H23N3O3S — CID 27782574

IUPAC1-[[4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]phenyl]methyl]pyrrolidine-2,5-dione
SMILESO=C(c1ccc(CN2C(=O)CCC2=O)cc1)N1CCC(c2nc3ccccc3s2)CC1
InChIInChI=1S/C24H23N3O3S/c28-21-9-10-22(29)27(21)15-16-5-7-18(8-6-16)24(30)26-13-11-17(12-14-26)23-25-19-3-1-2-4-20(19)31-23/h1-8,17H,9-15H2
InChIKeyOLJTWFLGGQXYHI-UHFFFAOYSA-N
MW433.53 g/mol
LogP3.97
Rot. Bonds4

About 1-[[4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]phenyl]methyl]pyrrolidine-2,5-dione

1-[[4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]phenyl]methyl]pyrrolidine-2,5-dione (PubChem CID 27782574) has the molecular formula C24H23N3O3S and a molecular weight of 433.53 g/mol. Its IUPAC name is 1-[[4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]phenyl]methyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[[4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]phenyl]methyl]pyrrolidine-2,5-dione
PubChem CID27782574
Molecular FormulaC24H23N3O3S
Molecular Weight433.53 g/mol
Exact Mass433.15
IUPAC Name1-[[4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]phenyl]methyl]pyrrolidine-2,5-dione
SMILESO=C(c1ccc(CN2C(=O)CCC2=O)cc1)N1CCC(c2nc3ccccc3s2)CC1
InChIInChI=1S/C24H23N3O3S/c28-21-9-10-22(29)27(21)15-16-5-7-18(8-6-16)24(30)26-13-11-17(12-14-26)23-25-19-3-1-2-4-20(19)31-23/h1-8,17H,9-15H2
InChIKeyOLJTWFLGGQXYHI-UHFFFAOYSA-N
XLogP3.97
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone
CID 9218650
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 9218722
N-[[4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]phenyl]methyl]prop-2-enamide
CID 52730929
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-ethylsulfanylphenyl)methanone
CID 16857485
3-[[4-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidine-1-carbonyl]phenyl]methyl]imidazolidine-2,4-dione
CID 41419934
4-[[(3S)-3-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]benzoic acid
CID 51137070
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(5-methylfuran-2-yl)methanone
CID 9218779
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-thiophen-3-ylmethanone
CID 27782572
1-[4-[(3S)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]phenyl]pyrrolidine-2,5-dione
CID 9235019
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-iodophenyl)methanone
CID 25485731
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-bromophenyl)methanone
CID 8751869
3H-benzimidazol-5-yl-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methanone
CID 21007825

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]phenyl]methyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[[4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]phenyl]methyl]pyrrolidine-2,5-dione (CID 27782574) is 1-[[4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]phenyl]methyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[[4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]phenyl]methyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[[4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]phenyl]methyl]pyrrolidine-2,5-dione is O=C(c1ccc(CN2C(=O)CCC2=O)cc1)N1CCC(c2nc3ccccc3s2)CC1.
What is the InChIKey of 1-[[4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]phenyl]methyl]pyrrolidine-2,5-dione?
The InChIKey is OLJTWFLGGQXYHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O3S/c28-21-9-10-22(29)27(21)15-16-5-7-18(8-6-16)24(30)26-13-11-17(12-14-26)23-25-19-3-1-2-4-20(19)31-23/h1-8,17H,9-15H2.
What are the key properties of 1-[[4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]phenyl]methyl]pyrrolidine-2,5-dione?
1-[[4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]phenyl]methyl]pyrrolidine-2,5-dione has a molecular weight of 433.53 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]phenyl]methyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 27782574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).