2-[4-[4-[[4-(4-aminophenyl)sulfinylpiperazin-1-yl]methyl]piperidin-1-yl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide

C30H38N6O5S — CID 169257609

IUPAC2-[4-[4-[[4-(4-aminophenyl)sulfinylpiperazin-1-yl]methyl]piperidin-1-yl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide
SMILESCNC(=O)C(CCC=O)N1C(=O)c2cccc(N3CCC(CN4CCN(S(=O)c5ccc(N)cc5)CC4)CC3)c2C1=O
InChIInChI=1S/C30H38N6O5S/c1-32-28(38)26(6-3-19-37)36-29(39)24-4-2-5-25(27(24)30(36)40)34-13-11-21(12-14-34)20-33-15-17-35(18-16-33)42(41)23-9-7-22(31)8-10-23/h2,4-5,7-10,19,21,26H,3,6,11-18,20,31H2,1H3,(H,32,38)
InChIKeyIUEOXXZISOWDOA-UHFFFAOYSA-N
MW594.74 g/mol
LogP1.52
Rot. Bonds10

About 2-[4-[4-[[4-(4-aminophenyl)sulfinylpiperazin-1-yl]methyl]piperidin-1-yl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide

2-[4-[4-[[4-(4-aminophenyl)sulfinylpiperazin-1-yl]methyl]piperidin-1-yl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide (PubChem CID 169257609) has the molecular formula C30H38N6O5S and a molecular weight of 594.74 g/mol. Its IUPAC name is 2-[4-[4-[[4-(4-aminophenyl)sulfinylpiperazin-1-yl]methyl]piperidin-1-yl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide.

Molecular Properties

Compound Name2-[4-[4-[[4-(4-aminophenyl)sulfinylpiperazin-1-yl]methyl]piperidin-1-yl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide
PubChem CID169257609
Molecular FormulaC30H38N6O5S
Molecular Weight594.74 g/mol
Exact Mass594.26
IUPAC Name2-[4-[4-[[4-(4-aminophenyl)sulfinylpiperazin-1-yl]methyl]piperidin-1-yl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide
SMILESCNC(=O)C(CCC=O)N1C(=O)c2cccc(N3CCC(CN4CCN(S(=O)c5ccc(N)cc5)CC4)CC3)c2C1=O
InChIInChI=1S/C30H38N6O5S/c1-32-28(38)26(6-3-19-37)36-29(39)24-4-2-5-25(27(24)30(36)40)34-13-11-21(12-14-34)20-33-15-17-35(18-16-33)42(41)23-9-7-22(31)8-10-23/h2,4-5,7-10,19,21,26H,3,6,11-18,20,31H2,1H3,(H,32,38)
InChIKeyIUEOXXZISOWDOA-UHFFFAOYSA-N
XLogP1.52
TPSA136.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.74
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[4-[4-[[4-(4-aminophenyl)sulfinylpiperazin-1-yl]methyl]piperidin-1-yl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide with MolForge

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Related Compounds

tert-butyl 4-[[1-[7-fluoro-2-[1-(methylamino)-1,5-dioxopentan-2-yl]-3-oxo-1H-isoindol-4-yl]piperidin-4-yl]methyl]piperazine-1-carboxylate
CID 165137618
2-(7-amino-1,1-dihydroxy-3-oxoisoindol-2-yl)-N-methyl-5-oxopentanamide
CID 146273965
2-[1,3-dioxo-4-[2-(2-propoxyethoxy)ethylamino]isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 155484544
2-(7-amino-3-oxo-1H-isoindol-2-yl)-N-methyl-5-oxopentanamide;ethane
CID 144752994
2-[1,3-dioxo-4-[4-(piperazine-1-carbonyl)piperidin-1-yl]isoindol-2-yl]pentanedial
CID 169257977
8-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-4-yl]oxyoctanoic acid;2-methylpropane
CID 171566867
tert-butyl N-[1-[3-[4-[[1-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]sulfanylpiperidin-4-yl]carbamate
CID 164557408
2-[1,3-dioxo-6-(2-oxoethyl)-5,7-dihydropyrrolo[3,4-f]isoindol-2-yl]-N-methyl-5-oxopentanamide;methanol
CID 164924001
N-methyl-2-[4-[[6-(morpholin-4-ylmethyl)imidazo[1,2-a]pyridin-2-yl]methoxy]-1,3-dioxoisoindol-2-yl]-5-oxopentanamide
CID 130312206
2-[7-chloro-6-(4-formylpiperidin-1-yl)-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 171641289
2-[7-[(5-amino-2-fluorophenyl)methylamino]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 130389120
2-[4-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide
CID 178004588

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[4-(4-aminophenyl)sulfinylpiperazin-1-yl]methyl]piperidin-1-yl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide?
The IUPAC name of 2-[4-[4-[[4-(4-aminophenyl)sulfinylpiperazin-1-yl]methyl]piperidin-1-yl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide (CID 169257609) is 2-[4-[4-[[4-(4-aminophenyl)sulfinylpiperazin-1-yl]methyl]piperidin-1-yl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide.
What is the SMILES notation for 2-[4-[4-[[4-(4-aminophenyl)sulfinylpiperazin-1-yl]methyl]piperidin-1-yl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide?
The canonical SMILES for 2-[4-[4-[[4-(4-aminophenyl)sulfinylpiperazin-1-yl]methyl]piperidin-1-yl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide is CNC(=O)C(CCC=O)N1C(=O)c2cccc(N3CCC(CN4CCN(S(=O)c5ccc(N)cc5)CC4)CC3)c2C1=O.
What is the InChIKey of 2-[4-[4-[[4-(4-aminophenyl)sulfinylpiperazin-1-yl]methyl]piperidin-1-yl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide?
The InChIKey is IUEOXXZISOWDOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N6O5S/c1-32-28(38)26(6-3-19-37)36-29(39)24-4-2-5-25(27(24)30(36)40)34-13-11-21(12-14-34)20-33-15-17-35(18-16-33)42(41)23-9-7-22(31)8-10-23/h2,4-5,7-10,19,21,26H,3,6,11-18,20,31H2,1H3,(H,32,38).
What are the key properties of 2-[4-[4-[[4-(4-aminophenyl)sulfinylpiperazin-1-yl]methyl]piperidin-1-yl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide?
2-[4-[4-[[4-(4-aminophenyl)sulfinylpiperazin-1-yl]methyl]piperidin-1-yl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide has a molecular weight of 594.74 g/mol, XLogP of 1.52, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[[4-(4-aminophenyl)sulfinylpiperazin-1-yl]methyl]piperidin-1-yl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide is sourced from PubChem (CID 169257609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).