3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-yl-1-[(2-sulfanylphenyl)methyl]piperazine-2,5-dione

C25H30N2O2S — CID 69370992

IUPAC3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-yl-1-[(2-sulfanylphenyl)methyl]piperazine-2,5-dione
SMILESCCC(CC)C1C(=O)NC(C2Cc3ccccc3C2)C(=O)N1Cc1ccccc1S
InChIInChI=1S/C25H30N2O2S/c1-3-16(4-2)23-24(28)26-22(20-13-17-9-5-6-10-18(17)14-20)25(29)27(23)15-19-11-7-8-12-21(19)30/h5-12,16,20,22-23,30H,3-4,13-15H2,1-2H3,(H,26,28)
InChIKeyVYBUPISATULQDH-UHFFFAOYSA-N
MW422.59 g/mol
LogP4.02
Rot. Bonds6

About 3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-yl-1-[(2-sulfanylphenyl)methyl]piperazine-2,5-dione

3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-yl-1-[(2-sulfanylphenyl)methyl]piperazine-2,5-dione (PubChem CID 69370992) has the molecular formula C25H30N2O2S and a molecular weight of 422.59 g/mol. Its IUPAC name is 3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-yl-1-[(2-sulfanylphenyl)methyl]piperazine-2,5-dione.

Molecular Properties

Compound Name3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-yl-1-[(2-sulfanylphenyl)methyl]piperazine-2,5-dione
PubChem CID69370992
Molecular FormulaC25H30N2O2S
Molecular Weight422.59 g/mol
Exact Mass422.20
IUPAC Name3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-yl-1-[(2-sulfanylphenyl)methyl]piperazine-2,5-dione
SMILESCCC(CC)C1C(=O)NC(C2Cc3ccccc3C2)C(=O)N1Cc1ccccc1S
InChIInChI=1S/C25H30N2O2S/c1-3-16(4-2)23-24(28)26-22(20-13-17-9-5-6-10-18(17)14-20)25(29)27(23)15-19-11-7-8-12-21(19)30/h5-12,16,20,22-23,30H,3-4,13-15H2,1-2H3,(H,26,28)
InChIKeyVYBUPISATULQDH-UHFFFAOYSA-N
XLogP4.02
TPSA49.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.59
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R,6R)-1-[(2-bromophenyl)methyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-ylpiperazine-2,5-dione
CID 11619735
2-[[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]methyl]benzenesulfonyl chloride
CID 59818040
1-[(2-tert-butylsulfanylphenyl)methyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-ylpiperazine-2,5-dione
CID 69372846
(6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[[2-(hydroxymethyl)-4-sulfanylphenyl]methyl]-6-pentan-3-ylpiperazine-2,5-dione
CID 71056222
2-[[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]methyl]-N,N-dimethylbenzamide
CID 59817928
N-[2-[[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]methyl]phenyl]methanesulfonamide
CID 11634439
(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-yl-1-[[2-(trifluoromethoxy)phenyl]methyl]piperazine-2,5-dione
CID 11712585
(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[(2-morpholin-4-ylphenyl)methyl]-6-pentan-3-ylpiperazine-2,5-dione
CID 59818045
(3R,6R)-1-[(2,6-dichlorophenyl)methyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-ylpiperazine-2,5-dione
CID 11590682
(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-yl-1-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione
CID 11576176
3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-yl-1-[(2-piperidin-4-ylsulfonylphenyl)methyl]piperazine-2,5-dione
CID 69370104
(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[[2-[3-(dimethylamino)pyrrolidin-1-yl]sulfonylphenyl]methyl]-6-pentan-3-ylpiperazine-2,5-dione
CID 152929800

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-yl-1-[(2-sulfanylphenyl)methyl]piperazine-2,5-dione?
The IUPAC name of 3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-yl-1-[(2-sulfanylphenyl)methyl]piperazine-2,5-dione (CID 69370992) is 3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-yl-1-[(2-sulfanylphenyl)methyl]piperazine-2,5-dione.
What is the SMILES notation for 3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-yl-1-[(2-sulfanylphenyl)methyl]piperazine-2,5-dione?
The canonical SMILES for 3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-yl-1-[(2-sulfanylphenyl)methyl]piperazine-2,5-dione is CCC(CC)C1C(=O)NC(C2Cc3ccccc3C2)C(=O)N1Cc1ccccc1S.
What is the InChIKey of 3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-yl-1-[(2-sulfanylphenyl)methyl]piperazine-2,5-dione?
The InChIKey is VYBUPISATULQDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O2S/c1-3-16(4-2)23-24(28)26-22(20-13-17-9-5-6-10-18(17)14-20)25(29)27(23)15-19-11-7-8-12-21(19)30/h5-12,16,20,22-23,30H,3-4,13-15H2,1-2H3,(H,26,28).
What are the key properties of 3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-yl-1-[(2-sulfanylphenyl)methyl]piperazine-2,5-dione?
3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-yl-1-[(2-sulfanylphenyl)methyl]piperazine-2,5-dione has a molecular weight of 422.59 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-yl-1-[(2-sulfanylphenyl)methyl]piperazine-2,5-dione is sourced from PubChem (CID 69370992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).