4-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidine-1-carbonyl]-1-(4-methylsulfanylphenyl)pyrrolidin-2-one

C26H28N2O5S — CID 55543020

IUPAC4-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidine-1-carbonyl]-1-(4-methylsulfanylphenyl)pyrrolidin-2-one
SMILESCSc1ccc(N2CC(C(=O)N3CCC(C(=O)c4ccc5c(c4)OCCO5)CC3)CC2=O)cc1
InChIInChI=1S/C26H28N2O5S/c1-34-21-5-3-20(4-6-21)28-16-19(15-24(28)29)26(31)27-10-8-17(9-11-27)25(30)18-2-7-22-23(14-18)33-13-12-32-22/h2-7,14,17,19H,8-13,15-16H2,1H3
InChIKeyNPRUBEJYDPFEQT-UHFFFAOYSA-N
MW480.59 g/mol
LogP3.65
Rot. Bonds5

About 4-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidine-1-carbonyl]-1-(4-methylsulfanylphenyl)pyrrolidin-2-one

4-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidine-1-carbonyl]-1-(4-methylsulfanylphenyl)pyrrolidin-2-one (PubChem CID 55543020) has the molecular formula C26H28N2O5S and a molecular weight of 480.59 g/mol. Its IUPAC name is 4-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidine-1-carbonyl]-1-(4-methylsulfanylphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidine-1-carbonyl]-1-(4-methylsulfanylphenyl)pyrrolidin-2-one
PubChem CID55543020
Molecular FormulaC26H28N2O5S
Molecular Weight480.59 g/mol
Exact Mass480.17
IUPAC Name4-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidine-1-carbonyl]-1-(4-methylsulfanylphenyl)pyrrolidin-2-one
SMILESCSc1ccc(N2CC(C(=O)N3CCC(C(=O)c4ccc5c(c4)OCCO5)CC3)CC2=O)cc1
InChIInChI=1S/C26H28N2O5S/c1-34-21-5-3-20(4-6-21)28-16-19(15-24(28)29)26(31)27-10-8-17(9-11-27)25(30)18-2-7-22-23(14-18)33-13-12-32-22/h2-7,14,17,19H,8-13,15-16H2,1H3
InChIKeyNPRUBEJYDPFEQT-UHFFFAOYSA-N
XLogP3.65
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidine-1-carbonyl]-1-(4-methylsulfanylphenyl)pyrrolidin-2-one with MolForge

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Related Compounds

4-(4-aminopiperidine-1-carbonyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-2-one;hydrochloride
CID 119373957
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 55329713
4-[(3R)-3-aminopyrrolidine-1-carbonyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-2-one
CID 119410414
N-[1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]benzamide
CID 41246549
4-(4-cyclopentylpiperazine-1-carbonyl)-1-(4-methylsulfanylphenyl)pyrrolidin-2-one
CID 55584434
4-[4-(methylaminomethyl)piperidine-1-carbonyl]-1-(4-methylsulfanylphenyl)pyrrolidin-2-one;hydrochloride
CID 119545577
(4S)-1-(1,3-benzodioxol-5-yl)-4-(morpholine-4-carbonyl)pyrrolidin-2-one
CID 31857788
(4R)-1-(1,3-benzodioxol-5-yl)-4-(morpholine-4-carbonyl)pyrrolidin-2-one
CID 31857784
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[4-(3-methylbutanoyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 24688358
(4R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[4-(2-methylphenyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 9151609
1-(1,3-benzodioxol-5-yl)-4-(pyrrolidine-1-carbonyl)pyrrolidin-2-one
CID 84503528
(3S)-1-[(3R)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 125148807

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidine-1-carbonyl]-1-(4-methylsulfanylphenyl)pyrrolidin-2-one?
The IUPAC name of 4-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidine-1-carbonyl]-1-(4-methylsulfanylphenyl)pyrrolidin-2-one (CID 55543020) is 4-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidine-1-carbonyl]-1-(4-methylsulfanylphenyl)pyrrolidin-2-one.
What is the SMILES notation for 4-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidine-1-carbonyl]-1-(4-methylsulfanylphenyl)pyrrolidin-2-one?
The canonical SMILES for 4-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidine-1-carbonyl]-1-(4-methylsulfanylphenyl)pyrrolidin-2-one is CSc1ccc(N2CC(C(=O)N3CCC(C(=O)c4ccc5c(c4)OCCO5)CC3)CC2=O)cc1.
What is the InChIKey of 4-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidine-1-carbonyl]-1-(4-methylsulfanylphenyl)pyrrolidin-2-one?
The InChIKey is NPRUBEJYDPFEQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O5S/c1-34-21-5-3-20(4-6-21)28-16-19(15-24(28)29)26(31)27-10-8-17(9-11-27)25(30)18-2-7-22-23(14-18)33-13-12-32-22/h2-7,14,17,19H,8-13,15-16H2,1H3.
What are the key properties of 4-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidine-1-carbonyl]-1-(4-methylsulfanylphenyl)pyrrolidin-2-one?
4-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidine-1-carbonyl]-1-(4-methylsulfanylphenyl)pyrrolidin-2-one has a molecular weight of 480.59 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidine-1-carbonyl]-1-(4-methylsulfanylphenyl)pyrrolidin-2-one is sourced from PubChem (CID 55543020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).