(4S,5S)-4-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazine-1-carbonyl]-1-methyl-5-phenylpyrrolidin-2-one

C20H27N3O4S — CID 124773898

IUPAC(4S,5S)-4-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazine-1-carbonyl]-1-methyl-5-phenylpyrrolidin-2-one
SMILESCN1C(=O)C[C@H](C(=O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)[C@H]1c1ccccc1
InChIInChI=1S/C20H27N3O4S/c1-21-18(24)13-17(19(21)15-5-3-2-4-6-15)20(25)23-10-8-22(9-11-23)16-7-12-28(26,27)14-16/h2-6,16-17,19H,7-14H2,1H3/t16-,17-,19+/m0/s1
InChIKeyQYSOFIRLNOBTKE-JENIJYKNSA-N
MW405.52 g/mol
LogP0.54
Rot. Bonds3

About (4S,5S)-4-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazine-1-carbonyl]-1-methyl-5-phenylpyrrolidin-2-one

(4S,5S)-4-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazine-1-carbonyl]-1-methyl-5-phenylpyrrolidin-2-one (PubChem CID 124773898) has the molecular formula C20H27N3O4S and a molecular weight of 405.52 g/mol. Its IUPAC name is (4S,5S)-4-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazine-1-carbonyl]-1-methyl-5-phenylpyrrolidin-2-one.

Molecular Properties

Compound Name(4S,5S)-4-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazine-1-carbonyl]-1-methyl-5-phenylpyrrolidin-2-one
PubChem CID124773898
Molecular FormulaC20H27N3O4S
Molecular Weight405.52 g/mol
Exact Mass405.17
IUPAC Name(4S,5S)-4-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazine-1-carbonyl]-1-methyl-5-phenylpyrrolidin-2-one
SMILESCN1C(=O)C[C@H](C(=O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)[C@H]1c1ccccc1
InChIInChI=1S/C20H27N3O4S/c1-21-18(24)13-17(19(21)15-5-3-2-4-6-15)20(25)23-10-8-22(9-11-23)16-7-12-28(26,27)14-16/h2-6,16-17,19H,7-14H2,1H3/t16-,17-,19+/m0/s1
InChIKeyQYSOFIRLNOBTKE-JENIJYKNSA-N
XLogP0.54
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4S,5S)-4-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazine-1-carbonyl]-1-methyl-5-phenylpyrrolidin-2-one with MolForge

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Related Compounds

5-(4-fluorophenyl)-1-methyl-4-(4-methylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 71689611
(4R,5S)-1-methyl-5-phenyl-4-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carbonyl]pyrrolidin-2-one
CID 97265977
N-benzyl-4-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide
CID 24664554
(E)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 134033946
(4R,5S)-4-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl]-1-methyl-5-phenylpyrrolidin-2-one
CID 96544216
(4S,5R)-4-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl]-1-methyl-5-phenylpyrrolidin-2-one
CID 96544219
1-methyl-5-(4-methylpiperidine-1-carbonyl)-6-phenylpiperidin-2-one
CID 56730517
1-[(2R,3R)-2-(4-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylic acid
CID 129402131
1-[2-(4-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylic acid
CID 120512274
1-[(2S,3S)-2-(4-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylic acid
CID 129402132
(4S,5R)-4-(azepane-1-carbonyl)-1-methyl-5-(4-methylphenyl)pyrrolidin-2-one
CID 97457246
1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-(2-methylphenyl)sulfanylethanone
CID 85026741

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazine-1-carbonyl]-1-methyl-5-phenylpyrrolidin-2-one?
The IUPAC name of (4S,5S)-4-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazine-1-carbonyl]-1-methyl-5-phenylpyrrolidin-2-one (CID 124773898) is (4S,5S)-4-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazine-1-carbonyl]-1-methyl-5-phenylpyrrolidin-2-one.
What is the SMILES notation for (4S,5S)-4-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazine-1-carbonyl]-1-methyl-5-phenylpyrrolidin-2-one?
The canonical SMILES for (4S,5S)-4-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazine-1-carbonyl]-1-methyl-5-phenylpyrrolidin-2-one is CN1C(=O)C[C@H](C(=O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)[C@H]1c1ccccc1.
What is the InChIKey of (4S,5S)-4-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazine-1-carbonyl]-1-methyl-5-phenylpyrrolidin-2-one?
The InChIKey is QYSOFIRLNOBTKE-JENIJYKNSA-N. The full InChI is InChI=1S/C20H27N3O4S/c1-21-18(24)13-17(19(21)15-5-3-2-4-6-15)20(25)23-10-8-22(9-11-23)16-7-12-28(26,27)14-16/h2-6,16-17,19H,7-14H2,1H3/t16-,17-,19+/m0/s1.
What are the key properties of (4S,5S)-4-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazine-1-carbonyl]-1-methyl-5-phenylpyrrolidin-2-one?
(4S,5S)-4-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazine-1-carbonyl]-1-methyl-5-phenylpyrrolidin-2-one has a molecular weight of 405.52 g/mol, XLogP of 0.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazine-1-carbonyl]-1-methyl-5-phenylpyrrolidin-2-one is sourced from PubChem (CID 124773898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).