1-[[4-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]phenyl]methyl]pyrrolidin-2-one

C23H23N3O2S — CID 17392059

IUPAC1-[[4-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]phenyl]methyl]pyrrolidin-2-one
SMILESO=C1CCCN1Cc1ccc(C(=O)N2CCCC2c2nc3ccccc3s2)cc1
InChIInChI=1S/C23H23N3O2S/c27-21-8-4-13-25(21)15-16-9-11-17(12-10-16)23(28)26-14-3-6-19(26)22-24-18-5-1-2-7-20(18)29-22/h1-2,5,7,9-12,19H,3-4,6,8,13-15H2
InChIKeySTCSLXYLWOGAJU-UHFFFAOYSA-N
MW405.52 g/mol
LogP4.40
Rot. Bonds4

About 1-[[4-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]phenyl]methyl]pyrrolidin-2-one

1-[[4-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]phenyl]methyl]pyrrolidin-2-one (PubChem CID 17392059) has the molecular formula C23H23N3O2S and a molecular weight of 405.52 g/mol. Its IUPAC name is 1-[[4-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]phenyl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[[4-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]phenyl]methyl]pyrrolidin-2-one
PubChem CID17392059
Molecular FormulaC23H23N3O2S
Molecular Weight405.52 g/mol
Exact Mass405.15
IUPAC Name1-[[4-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]phenyl]methyl]pyrrolidin-2-one
SMILESO=C1CCCN1Cc1ccc(C(=O)N2CCCC2c2nc3ccccc3s2)cc1
InChIInChI=1S/C23H23N3O2S/c27-21-8-4-13-25(21)15-16-9-11-17(12-10-16)23(28)26-14-3-6-19(26)22-24-18-5-1-2-7-20(18)29-22/h1-2,5,7,9-12,19H,3-4,6,8,13-15H2
InChIKeySTCSLXYLWOGAJU-UHFFFAOYSA-N
XLogP4.40
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 ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 51143363
(4S)-4-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1-benzylpyrrolidin-2-one
CID 8849590
1-[5-[(2S)-2-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-2-chlorophenyl]pyrrolidin-2-one
CID 41190243
5-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1H-pyridin-2-one
CID 94329999
5-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1,3-dihydrobenzimidazol-2-one
CID 102556002
N-[4-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide
CID 40973540
bis[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
CID 47087499
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2-chlorophenyl)methanone
CID 18097481
5-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]pyridine-2-carboxylic acid
CID 124701827
[5-(1,3-benzothiazol-2-yl)furan-2-yl]-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
CID 112789748
4-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-N,N-diethylbenzenesulfonamide
CID 26665047
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2-chloro-4-pyridinyl)methanone
CID 38610096

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]phenyl]methyl]pyrrolidin-2-one?
The IUPAC name of 1-[[4-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]phenyl]methyl]pyrrolidin-2-one (CID 17392059) is 1-[[4-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]phenyl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[[4-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]phenyl]methyl]pyrrolidin-2-one?
The canonical SMILES for 1-[[4-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]phenyl]methyl]pyrrolidin-2-one is O=C1CCCN1Cc1ccc(C(=O)N2CCCC2c2nc3ccccc3s2)cc1.
What is the InChIKey of 1-[[4-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]phenyl]methyl]pyrrolidin-2-one?
The InChIKey is STCSLXYLWOGAJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O2S/c27-21-8-4-13-25(21)15-16-9-11-17(12-10-16)23(28)26-14-3-6-19(26)22-24-18-5-1-2-7-20(18)29-22/h1-2,5,7,9-12,19H,3-4,6,8,13-15H2.
What are the key properties of 1-[[4-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]phenyl]methyl]pyrrolidin-2-one?
1-[[4-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]phenyl]methyl]pyrrolidin-2-one has a molecular weight of 405.52 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]phenyl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 17392059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).