5-[6-[2-[2-(benzylamino)cyclohexyl]ethyl]-3-methylidene-1H-isoindol-2-yl]-6-sulfanylidenepiperidin-2-one

C29H35N3OS — CID 170099844

IUPAC5-[6-[2-[2-(benzylamino)cyclohexyl]ethyl]-3-methylidene-1H-isoindol-2-yl]-6-sulfanylidenepiperidin-2-one
SMILESC=C1c2ccc(CCC3CCCCC3NCc3ccccc3)cc2CN1C1CCC(=O)NC1=S
InChIInChI=1S/C29H35N3OS/c1-20-25-14-12-21(17-24(25)19-32(20)27-15-16-28(33)31-29(27)34)11-13-23-9-5-6-10-26(23)30-18-22-7-3-2-4-8-22/h2-4,7-8,12,14,17,23,26-27,30H,1,5-6,9-11,13,15-16,18-19H2,(H,31,33,34)
InChIKeyXJVRUHULKOUJKD-UHFFFAOYSA-N
MW473.69 g/mol
LogP5.36
Rot. Bonds7

About 5-[6-[2-[2-(benzylamino)cyclohexyl]ethyl]-3-methylidene-1H-isoindol-2-yl]-6-sulfanylidenepiperidin-2-one

5-[6-[2-[2-(benzylamino)cyclohexyl]ethyl]-3-methylidene-1H-isoindol-2-yl]-6-sulfanylidenepiperidin-2-one (PubChem CID 170099844) has the molecular formula C29H35N3OS and a molecular weight of 473.69 g/mol. Its IUPAC name is 5-[6-[2-[2-(benzylamino)cyclohexyl]ethyl]-3-methylidene-1H-isoindol-2-yl]-6-sulfanylidenepiperidin-2-one.

Molecular Properties

Compound Name5-[6-[2-[2-(benzylamino)cyclohexyl]ethyl]-3-methylidene-1H-isoindol-2-yl]-6-sulfanylidenepiperidin-2-one
PubChem CID170099844
Molecular FormulaC29H35N3OS
Molecular Weight473.69 g/mol
Exact Mass473.25
IUPAC Name5-[6-[2-[2-(benzylamino)cyclohexyl]ethyl]-3-methylidene-1H-isoindol-2-yl]-6-sulfanylidenepiperidin-2-one
SMILESC=C1c2ccc(CCC3CCCCC3NCc3ccccc3)cc2CN1C1CCC(=O)NC1=S
InChIInChI=1S/C29H35N3OS/c1-20-25-14-12-21(17-24(25)19-32(20)27-15-16-28(33)31-29(27)34)11-13-23-9-5-6-10-26(23)30-18-22-7-3-2-4-8-22/h2-4,7-8,12,14,17,23,26-27,30H,1,5-6,9-11,13,15-16,18-19H2,(H,31,33,34)
InChIKeyXJVRUHULKOUJKD-UHFFFAOYSA-N
XLogP5.36
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.69
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[6-[2-[2-(benzylamino)cyclohexyl]ethyl]-3-methylidene-1H-isoindol-2-yl]-6-sulfanylidenepiperidin-2-one with MolForge

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Related Compounds

3-[6-[[(1R,2S)-2-[[dideuterio(phenyl)methyl]amino]cyclohexyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169068132
3-[3-oxo-6-[[[(1R,2R)-2-phenylmethoxycyclohexyl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 168960604
3-[3-methylidene-6-[2-(1-methylpiperidin-2-yl)ethyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 174200328
3-[6-[[[(1R,2R)-2-aminocyclopentyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167724206
3-[6-[[[(1R,2S)-2-methoxycyclohexyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 168960686
3-[6-[[(2-benzylpyrrolidin-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167733482
3-[6-[[[(3R,4R)-4-hydroxypyrrolidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167721659
3-[3-oxo-6-[[(1R,2S)-2-(pyrazin-2-ylmethylamino)cyclohexyl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169067821
3-(3-methylidene-1H-isoindol-2-yl)piperidine-2,6-dione
CID 165027847
3-[3-methylidene-6-[3-[(2-methylpropan-2-yl)oxy]but-3-enyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167471236
3-[6-[2-(2,6-difluorophenyl)-2-fluoroethyl]-3-methylidene-1H-isoindol-2-yl]piperidine-2,6-dione
CID 139456837
3-[6-[[(1R,2S)-2-[(3,3-difluorocyclobutyl)methylamino]cyclohexyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169068026

Frequently Asked Questions

What is the IUPAC name of 5-[6-[2-[2-(benzylamino)cyclohexyl]ethyl]-3-methylidene-1H-isoindol-2-yl]-6-sulfanylidenepiperidin-2-one?
The IUPAC name of 5-[6-[2-[2-(benzylamino)cyclohexyl]ethyl]-3-methylidene-1H-isoindol-2-yl]-6-sulfanylidenepiperidin-2-one (CID 170099844) is 5-[6-[2-[2-(benzylamino)cyclohexyl]ethyl]-3-methylidene-1H-isoindol-2-yl]-6-sulfanylidenepiperidin-2-one.
What is the SMILES notation for 5-[6-[2-[2-(benzylamino)cyclohexyl]ethyl]-3-methylidene-1H-isoindol-2-yl]-6-sulfanylidenepiperidin-2-one?
The canonical SMILES for 5-[6-[2-[2-(benzylamino)cyclohexyl]ethyl]-3-methylidene-1H-isoindol-2-yl]-6-sulfanylidenepiperidin-2-one is C=C1c2ccc(CCC3CCCCC3NCc3ccccc3)cc2CN1C1CCC(=O)NC1=S.
What is the InChIKey of 5-[6-[2-[2-(benzylamino)cyclohexyl]ethyl]-3-methylidene-1H-isoindol-2-yl]-6-sulfanylidenepiperidin-2-one?
The InChIKey is XJVRUHULKOUJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3OS/c1-20-25-14-12-21(17-24(25)19-32(20)27-15-16-28(33)31-29(27)34)11-13-23-9-5-6-10-26(23)30-18-22-7-3-2-4-8-22/h2-4,7-8,12,14,17,23,26-27,30H,1,5-6,9-11,13,15-16,18-19H2,(H,31,33,34).
What are the key properties of 5-[6-[2-[2-(benzylamino)cyclohexyl]ethyl]-3-methylidene-1H-isoindol-2-yl]-6-sulfanylidenepiperidin-2-one?
5-[6-[2-[2-(benzylamino)cyclohexyl]ethyl]-3-methylidene-1H-isoindol-2-yl]-6-sulfanylidenepiperidin-2-one has a molecular weight of 473.69 g/mol, XLogP of 5.36, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[2-[2-(benzylamino)cyclohexyl]ethyl]-3-methylidene-1H-isoindol-2-yl]-6-sulfanylidenepiperidin-2-one is sourced from PubChem (CID 170099844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).