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

C17H19N3O2S — CID 94090973

IUPAC(4R)-4-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1-methylpyrrolidin-2-one
SMILESCN1C[C@H](C(=O)N2CCC[C@@H]2c2nc3ccccc3s2)CC1=O
InChIInChI=1S/C17H19N3O2S/c1-19-10-11(9-15(19)21)17(22)20-8-4-6-13(20)16-18-12-5-2-3-7-14(12)23-16/h2-3,5,7,11,13H,4,6,8-10H2,1H3/t11-,13-/m1/s1
InChIKeyDUGMCFVKCQEVBH-DGCLKSJQSA-N
MW329.43 g/mol
LogP2.44
Rot. Bonds2

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

(4R)-4-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1-methylpyrrolidin-2-one (PubChem CID 94090973) has the molecular formula C17H19N3O2S and a molecular weight of 329.43 g/mol. Its IUPAC name is (4R)-4-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(4R)-4-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1-methylpyrrolidin-2-one
PubChem CID94090973
Molecular FormulaC17H19N3O2S
Molecular Weight329.43 g/mol
Exact Mass329.12
IUPAC Name(4R)-4-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1-methylpyrrolidin-2-one
SMILESCN1C[C@H](C(=O)N2CCC[C@@H]2c2nc3ccccc3s2)CC1=O
InChIInChI=1S/C17H19N3O2S/c1-19-10-11(9-15(19)21)17(22)20-8-4-6-13(20)16-18-12-5-2-3-7-14(12)23-16/h2-3,5,7,11,13H,4,6,8-10H2,1H3/t11-,13-/m1/s1
InChIKeyDUGMCFVKCQEVBH-DGCLKSJQSA-N
XLogP2.44
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-cyclopropylmethanone
CID 51471043
(4S)-4-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1-benzylpyrrolidin-2-one
CID 8849590
bis[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
CID 47087499
4-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1-(furan-2-ylmethyl)pyrrolidin-2-one
CID 55329253
[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 41012818
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2,2-dichloro-1-methylcyclopropyl)methanone
CID 51183566
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2,2-dichlorocyclopropyl)methanone
CID 78769051
1-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]ethanone
CID 78798776
[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[(3S)-1,1-dioxothiolan-3-yl]methanone
CID 41321083
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(1-pyrimidin-2-ylpiperidin-3-yl)methanone
CID 55575940
4-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]-1-methylpyrrolidin-2-one
CID 110205528
6-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-2-methyl-4,5-dihydropyridazin-3-one
CID 38607968

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1-methylpyrrolidin-2-one?
The IUPAC name of (4R)-4-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1-methylpyrrolidin-2-one (CID 94090973) is (4R)-4-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1-methylpyrrolidin-2-one.
What is the SMILES notation for (4R)-4-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1-methylpyrrolidin-2-one?
The canonical SMILES for (4R)-4-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1-methylpyrrolidin-2-one is CN1C[C@H](C(=O)N2CCC[C@@H]2c2nc3ccccc3s2)CC1=O.
What is the InChIKey of (4R)-4-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1-methylpyrrolidin-2-one?
The InChIKey is DUGMCFVKCQEVBH-DGCLKSJQSA-N. The full InChI is InChI=1S/C17H19N3O2S/c1-19-10-11(9-15(19)21)17(22)20-8-4-6-13(20)16-18-12-5-2-3-7-14(12)23-16/h2-3,5,7,11,13H,4,6,8-10H2,1H3/t11-,13-/m1/s1.
What are the key properties of (4R)-4-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1-methylpyrrolidin-2-one?
(4R)-4-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1-methylpyrrolidin-2-one has a molecular weight of 329.43 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1-methylpyrrolidin-2-one is sourced from PubChem (CID 94090973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).