1-(1-phenylethyl)-4-[4-(2-sulfanylbenzoyl)piperazine-1-carbonyl]pyrrolidin-2-one

C24H27N3O3S — CID 108535383

IUPAC1-(1-phenylethyl)-4-[4-(2-sulfanylbenzoyl)piperazine-1-carbonyl]pyrrolidin-2-one
SMILESCC(c1ccccc1)N1CC(C(=O)N2CCN(C(=O)c3ccccc3S)CC2)CC1=O
InChIInChI=1S/C24H27N3O3S/c1-17(18-7-3-2-4-8-18)27-16-19(15-22(27)28)23(29)25-11-13-26(14-12-25)24(30)20-9-5-6-10-21(20)31/h2-10,17,19,31H,11-16H2,1H3
InChIKeyCFWKSDFPRIDMLC-UHFFFAOYSA-N
MW437.57 g/mol
LogP2.87
Rot. Bonds4

About 1-(1-phenylethyl)-4-[4-(2-sulfanylbenzoyl)piperazine-1-carbonyl]pyrrolidin-2-one

1-(1-phenylethyl)-4-[4-(2-sulfanylbenzoyl)piperazine-1-carbonyl]pyrrolidin-2-one (PubChem CID 108535383) has the molecular formula C24H27N3O3S and a molecular weight of 437.57 g/mol. Its IUPAC name is 1-(1-phenylethyl)-4-[4-(2-sulfanylbenzoyl)piperazine-1-carbonyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-(1-phenylethyl)-4-[4-(2-sulfanylbenzoyl)piperazine-1-carbonyl]pyrrolidin-2-one
PubChem CID108535383
Molecular FormulaC24H27N3O3S
Molecular Weight437.57 g/mol
Exact Mass437.18
IUPAC Name1-(1-phenylethyl)-4-[4-(2-sulfanylbenzoyl)piperazine-1-carbonyl]pyrrolidin-2-one
SMILESCC(c1ccccc1)N1CC(C(=O)N2CCN(C(=O)c3ccccc3S)CC2)CC1=O
InChIInChI=1S/C24H27N3O3S/c1-17(18-7-3-2-4-8-18)27-16-19(15-22(27)28)23(29)25-11-13-26(14-12-25)24(30)20-9-5-6-10-21(20)31/h2-10,17,19,31H,11-16H2,1H3
InChIKeyCFWKSDFPRIDMLC-UHFFFAOYSA-N
XLogP2.87
TPSA60.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-propan-2-yl-4-[4-(2-sulfanylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 108546353
(4R)-1-[(1R)-1-phenylethyl]-4-(4-phenylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 7031821
4-[4-(methylamino)piperidine-1-carbonyl]-1-(1-phenylethyl)pyrrolidin-2-one;hydrochloride
CID 119559645
4-(4-benzoylpiperazine-1-carbonyl)-1-propan-2-ylpyrrolidin-2-one
CID 110346177
2,2-dichloro-N-[1-[5-oxo-1-(1-phenylethyl)pyrrolidine-3-carbonyl]piperidin-4-yl]acetamide
CID 108564813
(4R)-4-[4-(2-phenoxyethyl)piperazine-1-carbonyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-one
CID 9113482
1-(1-phenylethyl)-4-[4-(2-pyridin-2-ylacetyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 86953693
methyl N-[1-[5-oxo-1-(1-phenylethyl)pyrrolidine-3-carbonyl]piperidin-4-yl]carbamate
CID 108564816
1-benzyl-4-[4-(2-sulfanylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 108546297
[3-[4-[5-oxo-1-(1-phenylethyl)pyrrolidine-3-carbonyl]-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108926829
(3S)-1-[(3S)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carbonyl]piperidine-3-carboxamide
CID 9266562
4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-1-(1-phenylethyl)pyrrolidin-2-one
CID 119634812

Frequently Asked Questions

What is the IUPAC name of 1-(1-phenylethyl)-4-[4-(2-sulfanylbenzoyl)piperazine-1-carbonyl]pyrrolidin-2-one?
The IUPAC name of 1-(1-phenylethyl)-4-[4-(2-sulfanylbenzoyl)piperazine-1-carbonyl]pyrrolidin-2-one (CID 108535383) is 1-(1-phenylethyl)-4-[4-(2-sulfanylbenzoyl)piperazine-1-carbonyl]pyrrolidin-2-one.
What is the SMILES notation for 1-(1-phenylethyl)-4-[4-(2-sulfanylbenzoyl)piperazine-1-carbonyl]pyrrolidin-2-one?
The canonical SMILES for 1-(1-phenylethyl)-4-[4-(2-sulfanylbenzoyl)piperazine-1-carbonyl]pyrrolidin-2-one is CC(c1ccccc1)N1CC(C(=O)N2CCN(C(=O)c3ccccc3S)CC2)CC1=O.
What is the InChIKey of 1-(1-phenylethyl)-4-[4-(2-sulfanylbenzoyl)piperazine-1-carbonyl]pyrrolidin-2-one?
The InChIKey is CFWKSDFPRIDMLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3S/c1-17(18-7-3-2-4-8-18)27-16-19(15-22(27)28)23(29)25-11-13-26(14-12-25)24(30)20-9-5-6-10-21(20)31/h2-10,17,19,31H,11-16H2,1H3.
What are the key properties of 1-(1-phenylethyl)-4-[4-(2-sulfanylbenzoyl)piperazine-1-carbonyl]pyrrolidin-2-one?
1-(1-phenylethyl)-4-[4-(2-sulfanylbenzoyl)piperazine-1-carbonyl]pyrrolidin-2-one has a molecular weight of 437.57 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-phenylethyl)-4-[4-(2-sulfanylbenzoyl)piperazine-1-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 108535383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).