1-[(2-tert-butylsulfanylphenyl)methyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-ylpiperazine-2,5-dione

C29H38N2O2S — CID 69372846

IUPAC1-[(2-tert-butylsulfanylphenyl)methyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-ylpiperazine-2,5-dione
SMILESCCC(CC)C1C(=O)NC(C2Cc3ccccc3C2)C(=O)N1Cc1ccccc1SC(C)(C)C
InChIInChI=1S/C29H38N2O2S/c1-6-19(7-2)26-27(32)30-25(23-16-20-12-8-9-13-21(20)17-23)28(33)31(26)18-22-14-10-11-15-24(22)34-29(3,4)5/h8-15,19,23,25-26H,6-7,16-18H2,1-5H3,(H,30,32)
InChIKeyHGCTWWNEMRPKEY-UHFFFAOYSA-N
MW478.70 g/mol
LogP5.62
Rot. Bonds7

About 1-[(2-tert-butylsulfanylphenyl)methyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-ylpiperazine-2,5-dione

1-[(2-tert-butylsulfanylphenyl)methyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-ylpiperazine-2,5-dione (PubChem CID 69372846) has the molecular formula C29H38N2O2S and a molecular weight of 478.70 g/mol. Its IUPAC name is 1-[(2-tert-butylsulfanylphenyl)methyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-ylpiperazine-2,5-dione.

Molecular Properties

Compound Name1-[(2-tert-butylsulfanylphenyl)methyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-ylpiperazine-2,5-dione
PubChem CID69372846
Molecular FormulaC29H38N2O2S
Molecular Weight478.70 g/mol
Exact Mass478.27
IUPAC Name1-[(2-tert-butylsulfanylphenyl)methyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-ylpiperazine-2,5-dione
SMILESCCC(CC)C1C(=O)NC(C2Cc3ccccc3C2)C(=O)N1Cc1ccccc1SC(C)(C)C
InChIInChI=1S/C29H38N2O2S/c1-6-19(7-2)26-27(32)30-25(23-16-20-12-8-9-13-21(20)17-23)28(33)31(26)18-22-14-10-11-15-24(22)34-29(3,4)5/h8-15,19,23,25-26H,6-7,16-18H2,1-5H3,(H,30,32)
InChIKeyHGCTWWNEMRPKEY-UHFFFAOYSA-N
XLogP5.62
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.70
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-yl-1-[(2-sulfanylphenyl)methyl]piperazine-2,5-dione
CID 69370992
(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
(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-(3-morpholin-4-ylpropylsulfanyl)phenyl]methyl]-6-pentan-3-ylpiperazine-2,5-dione
CID 11678386
(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
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
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
(3R,6R)-1-[(2,6-dichlorophenyl)methyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-ylpiperazine-2,5-dione
CID 11590682
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)-6-pentan-3-yl-1-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione
CID 11576176
4-[[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]methyl]benzene-1,3-dicarboxylic acid
CID 69240346

Frequently Asked Questions

What is the IUPAC name of 1-[(2-tert-butylsulfanylphenyl)methyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-ylpiperazine-2,5-dione?
The IUPAC name of 1-[(2-tert-butylsulfanylphenyl)methyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-ylpiperazine-2,5-dione (CID 69372846) is 1-[(2-tert-butylsulfanylphenyl)methyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-ylpiperazine-2,5-dione.
What is the SMILES notation for 1-[(2-tert-butylsulfanylphenyl)methyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-ylpiperazine-2,5-dione?
The canonical SMILES for 1-[(2-tert-butylsulfanylphenyl)methyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-ylpiperazine-2,5-dione is CCC(CC)C1C(=O)NC(C2Cc3ccccc3C2)C(=O)N1Cc1ccccc1SC(C)(C)C.
What is the InChIKey of 1-[(2-tert-butylsulfanylphenyl)methyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-ylpiperazine-2,5-dione?
The InChIKey is HGCTWWNEMRPKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N2O2S/c1-6-19(7-2)26-27(32)30-25(23-16-20-12-8-9-13-21(20)17-23)28(33)31(26)18-22-14-10-11-15-24(22)34-29(3,4)5/h8-15,19,23,25-26H,6-7,16-18H2,1-5H3,(H,30,32).
What are the key properties of 1-[(2-tert-butylsulfanylphenyl)methyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-ylpiperazine-2,5-dione?
1-[(2-tert-butylsulfanylphenyl)methyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-ylpiperazine-2,5-dione has a molecular weight of 478.70 g/mol, XLogP of 5.62, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-tert-butylsulfanylphenyl)methyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-ylpiperazine-2,5-dione is sourced from PubChem (CID 69372846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).