ethane;3-[7-(1-methylpiperidin-4-yl)-3-sulfanylidene-1H-isoindol-2-yl]piperidine-2,6-dione

C21H29N3O2S — CID 176713512

IUPACethane;3-[7-(1-methylpiperidin-4-yl)-3-sulfanylidene-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCC.CN1CCC(c2cccc3c2CN(C2CCC(=O)NC2=O)C3=S)CC1
InChIInChI=1S/C19H23N3O2S.C2H6/c1-21-9-7-12(8-10-21)13-3-2-4-14-15(13)11-22(19(14)25)16-5-6-17(23)20-18(16)24;1-2/h2-4,12,16H,5-11H2,1H3,(H,20,23,24);1-2H3
InChIKeyRJVLPVIPSMWXNI-UHFFFAOYSA-N
MW387.55 g/mol
LogP2.82
Rot. Bonds2

About ethane;3-[7-(1-methylpiperidin-4-yl)-3-sulfanylidene-1H-isoindol-2-yl]piperidine-2,6-dione

ethane;3-[7-(1-methylpiperidin-4-yl)-3-sulfanylidene-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 176713512) has the molecular formula C21H29N3O2S and a molecular weight of 387.55 g/mol. Its IUPAC name is ethane;3-[7-(1-methylpiperidin-4-yl)-3-sulfanylidene-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Nameethane;3-[7-(1-methylpiperidin-4-yl)-3-sulfanylidene-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID176713512
Molecular FormulaC21H29N3O2S
Molecular Weight387.55 g/mol
Exact Mass387.20
IUPAC Nameethane;3-[7-(1-methylpiperidin-4-yl)-3-sulfanylidene-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCC.CN1CCC(c2cccc3c2CN(C2CCC(=O)NC2=O)C3=S)CC1
InChIInChI=1S/C19H23N3O2S.C2H6/c1-21-9-7-12(8-10-21)13-3-2-4-14-15(13)11-22(19(14)25)16-5-6-17(23)20-18(16)24;1-2/h2-4,12,16H,5-11H2,1H3,(H,20,23,24);1-2H3
InChIKeyRJVLPVIPSMWXNI-UHFFFAOYSA-N
XLogP2.82
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(7-cyclopentyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 146601936
3-(7-cyclopropyl-4-methyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 167342547
(3S)-3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 12044976
3-(4-chloro-7-cyclopropyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 167342054
methylazanium;3-(3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 155746155
1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]piperidine-4-carbaldehyde
CID 165136850
3-(3-methylidene-1H-isoindol-2-yl)piperidine-2,6-dione
CID 165027847
3-(4-propan-2-yl-1,3-dihydroisoindol-2-yl)piperidine-2,6-dione
CID 130335320
3-[5,7-difluoro-6-(4-methylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;ethane
CID 171786471
3-[3-oxo-7-(1-sulfanylethylamino)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 138627200
3-[5-fluoro-3-oxo-7-[1-(2-phenylethyl)piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169311616
ethane;3-[3-[(4-methylphenoxy)methyl]-6-sulfanylidene-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione
CID 176713528

Frequently Asked Questions

What is the IUPAC name of ethane;3-[7-(1-methylpiperidin-4-yl)-3-sulfanylidene-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of ethane;3-[7-(1-methylpiperidin-4-yl)-3-sulfanylidene-1H-isoindol-2-yl]piperidine-2,6-dione (CID 176713512) is ethane;3-[7-(1-methylpiperidin-4-yl)-3-sulfanylidene-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for ethane;3-[7-(1-methylpiperidin-4-yl)-3-sulfanylidene-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for ethane;3-[7-(1-methylpiperidin-4-yl)-3-sulfanylidene-1H-isoindol-2-yl]piperidine-2,6-dione is CC.CN1CCC(c2cccc3c2CN(C2CCC(=O)NC2=O)C3=S)CC1.
What is the InChIKey of ethane;3-[7-(1-methylpiperidin-4-yl)-3-sulfanylidene-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is RJVLPVIPSMWXNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2S.C2H6/c1-21-9-7-12(8-10-21)13-3-2-4-14-15(13)11-22(19(14)25)16-5-6-17(23)20-18(16)24;1-2/h2-4,12,16H,5-11H2,1H3,(H,20,23,24);1-2H3.
What are the key properties of ethane;3-[7-(1-methylpiperidin-4-yl)-3-sulfanylidene-1H-isoindol-2-yl]piperidine-2,6-dione?
ethane;3-[7-(1-methylpiperidin-4-yl)-3-sulfanylidene-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 387.55 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-[7-(1-methylpiperidin-4-yl)-3-sulfanylidene-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 176713512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).