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

C23H21N3O3S — CID 9235019

IUPAC1-[4-[(3S)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]phenyl]pyrrolidine-2,5-dione
SMILESO=C(c1ccc(N2C(=O)CCC2=O)cc1)N1CCC[C@H](c2nc3ccccc3s2)C1
InChIInChI=1S/C23H21N3O3S/c27-20-11-12-21(28)26(20)17-9-7-15(8-10-17)23(29)25-13-3-4-16(14-25)22-24-18-5-1-2-6-19(18)30-22/h1-2,5-10,16H,3-4,11-14H2/t16-/m0/s1
InChIKeyWOFUIBMAEJFYJA-INIZCTEOSA-N
MW419.51 g/mol
LogP3.97
Rot. Bonds3

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

1-[4-[(3S)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]phenyl]pyrrolidine-2,5-dione (PubChem CID 9235019) has the molecular formula C23H21N3O3S and a molecular weight of 419.51 g/mol. Its IUPAC name is 1-[4-[(3S)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]phenyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[4-[(3S)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]phenyl]pyrrolidine-2,5-dione
PubChem CID9235019
Molecular FormulaC23H21N3O3S
Molecular Weight419.51 g/mol
Exact Mass419.13
IUPAC Name1-[4-[(3S)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]phenyl]pyrrolidine-2,5-dione
SMILESO=C(c1ccc(N2C(=O)CCC2=O)cc1)N1CCC[C@H](c2nc3ccccc3s2)C1
InChIInChI=1S/C23H21N3O3S/c27-20-11-12-21(28)26(20)17-9-7-15(8-10-17)23(29)25-13-3-4-16(14-25)22-24-18-5-1-2-6-19(18)30-22/h1-2,5-10,16H,3-4,11-14H2/t16-/m0/s1
InChIKeyWOFUIBMAEJFYJA-INIZCTEOSA-N
XLogP3.97
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
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

[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-bromophenyl)methanone
CID 16857587
[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 43010643
[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(diethylamino)phenyl]methanone
CID 9150545
[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-bromophenyl)methanone
CID 26755514
[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(propan-2-yloxymethyl)phenyl]methanone
CID 8623869
6-[(3S)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one
CID 26661700
4-[(3R)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-1,3-dihydroimidazol-2-one
CID 9223935
[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 16857612
N-[4-[(3R)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]phenyl]-4-fluorobenzenesulfonamide
CID 41184498
[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2,4-dimethylphenyl)methanone
CID 9235459
[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 8796625
[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 8796628

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3S)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]phenyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[4-[(3S)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]phenyl]pyrrolidine-2,5-dione (CID 9235019) is 1-[4-[(3S)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]phenyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[4-[(3S)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]phenyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[4-[(3S)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]phenyl]pyrrolidine-2,5-dione is O=C(c1ccc(N2C(=O)CCC2=O)cc1)N1CCC[C@H](c2nc3ccccc3s2)C1.
What is the InChIKey of 1-[4-[(3S)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]phenyl]pyrrolidine-2,5-dione?
The InChIKey is WOFUIBMAEJFYJA-INIZCTEOSA-N. The full InChI is InChI=1S/C23H21N3O3S/c27-20-11-12-21(28)26(20)17-9-7-15(8-10-17)23(29)25-13-3-4-16(14-25)22-24-18-5-1-2-6-19(18)30-22/h1-2,5-10,16H,3-4,11-14H2/t16-/m0/s1.
What are the key properties of 1-[4-[(3S)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]phenyl]pyrrolidine-2,5-dione?
1-[4-[(3S)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]phenyl]pyrrolidine-2,5-dione has a molecular weight of 419.51 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3S)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]phenyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 9235019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).