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

C23H23N3O2S — CID 8849590

IUPAC(4S)-4-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1-benzylpyrrolidin-2-one
SMILESO=C1C[C@H](C(=O)N2CCC[C@@H]2c2nc3ccccc3s2)CN1Cc1ccccc1
InChIInChI=1S/C23H23N3O2S/c27-21-13-17(15-25(21)14-16-7-2-1-3-8-16)23(28)26-12-6-10-19(26)22-24-18-9-4-5-11-20(18)29-22/h1-5,7-9,11,17,19H,6,10,12-15H2/t17-,19+/m0/s1
InChIKeyMLGUAQPSXSOKSH-PKOBYXMFSA-N
MW405.52 g/mol
LogP4.01
Rot. Bonds4

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

(4S)-4-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1-benzylpyrrolidin-2-one (PubChem CID 8849590) has the molecular formula C23H23N3O2S and a molecular weight of 405.52 g/mol. Its IUPAC name is (4S)-4-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1-benzylpyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-4-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1-benzylpyrrolidin-2-one
PubChem CID8849590
Molecular FormulaC23H23N3O2S
Molecular Weight405.52 g/mol
Exact Mass405.15
IUPAC Name(4S)-4-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1-benzylpyrrolidin-2-one
SMILESO=C1C[C@H](C(=O)N2CCC[C@@H]2c2nc3ccccc3s2)CN1Cc1ccccc1
InChIInChI=1S/C23H23N3O2S/c27-21-13-17(15-25(21)14-16-7-2-1-3-8-16)23(28)26-12-6-10-19(26)22-24-18-9-4-5-11-20(18)29-22/h1-5,7-9,11,17,19H,6,10,12-15H2/t17-,19+/m0/s1
InChIKeyMLGUAQPSXSOKSH-PKOBYXMFSA-N
XLogP4.01
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1-(furan-2-ylmethyl)pyrrolidin-2-one
CID 55329253
(4R)-4-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1-methylpyrrolidin-2-one
CID 94090973
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-cyclopropylmethanone
CID 51471043
1-[[4-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]phenyl]methyl]pyrrolidin-2-one
CID 17392059
bis[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
CID 47087499
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2,2-dichlorocyclopropyl)methanone
CID 78769051
(3R)-N-(1,3-benzothiazol-2-yl)-1-benzyl-5-oxopyrrolidine-3-carboxamide
CID 8882783
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(1-pyrimidin-2-ylpiperidin-3-yl)methanone
CID 55575940
1-(1-benzyl-5-oxopyrrolidine-3-carbonyl)piperidine-2-carboxylic acid
CID 119137735
(3R)-1-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 94068392
3-[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-1-benzylpyrimidine-2,4-dione
CID 41412063
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2-chlorophenyl)methanone
CID 18097481

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1-benzylpyrrolidin-2-one?
The IUPAC name of (4S)-4-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1-benzylpyrrolidin-2-one (CID 8849590) is (4S)-4-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1-benzylpyrrolidin-2-one.
What is the SMILES notation for (4S)-4-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1-benzylpyrrolidin-2-one?
The canonical SMILES for (4S)-4-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1-benzylpyrrolidin-2-one is O=C1C[C@H](C(=O)N2CCC[C@@H]2c2nc3ccccc3s2)CN1Cc1ccccc1.
What is the InChIKey of (4S)-4-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1-benzylpyrrolidin-2-one?
The InChIKey is MLGUAQPSXSOKSH-PKOBYXMFSA-N. The full InChI is InChI=1S/C23H23N3O2S/c27-21-13-17(15-25(21)14-16-7-2-1-3-8-16)23(28)26-12-6-10-19(26)22-24-18-9-4-5-11-20(18)29-22/h1-5,7-9,11,17,19H,6,10,12-15H2/t17-,19+/m0/s1.
What are the key properties of (4S)-4-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1-benzylpyrrolidin-2-one?
(4S)-4-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1-benzylpyrrolidin-2-one has a molecular weight of 405.52 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1-benzylpyrrolidin-2-one is sourced from PubChem (CID 8849590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).