ethane;methanethiol;3-[4-(1-methylpiperidin-4-yl)phenyl]piperidine-2,6-dione;4-(4-nitrophenyl)morpholine

C32H50N4O5S — CID 177318654

IUPACethane;methanethiol;3-[4-(1-methylpiperidin-4-yl)phenyl]piperidine-2,6-dione;4-(4-nitrophenyl)morpholine
SMILESCC.CC.CN1CCC(c2ccc(C3CCC(=O)NC3=O)cc2)CC1.CS.O=[N+]([O-])c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C17H22N2O2.C10H12N2O3.2C2H6.CH4S/c1-19-10-8-13(9-11-19)12-2-4-14(5-3-12)15-6-7-16(20)18-17(15)21;13-12(14)10-3-1-9(2-4-10)11-5-7-15-8-6-11;3*1-2/h2-5,13,15H,6-11H2,1H3,(H,18,20,21);1-4H,5-8H2;2*1-2H3;2H,1H3
InChIKeyJLGSUNGLLQIZNM-UHFFFAOYSA-N
MW602.84 g/mol
LogP6.05
Rot. Bonds4

About ethane;methanethiol;3-[4-(1-methylpiperidin-4-yl)phenyl]piperidine-2,6-dione;4-(4-nitrophenyl)morpholine

ethane;methanethiol;3-[4-(1-methylpiperidin-4-yl)phenyl]piperidine-2,6-dione;4-(4-nitrophenyl)morpholine (PubChem CID 177318654) has the molecular formula C32H50N4O5S and a molecular weight of 602.84 g/mol. Its IUPAC name is ethane;methanethiol;3-[4-(1-methylpiperidin-4-yl)phenyl]piperidine-2,6-dione;4-(4-nitrophenyl)morpholine.

Molecular Properties

Compound Nameethane;methanethiol;3-[4-(1-methylpiperidin-4-yl)phenyl]piperidine-2,6-dione;4-(4-nitrophenyl)morpholine
PubChem CID177318654
Molecular FormulaC32H50N4O5S
Molecular Weight602.84 g/mol
Exact Mass602.35
IUPAC Nameethane;methanethiol;3-[4-(1-methylpiperidin-4-yl)phenyl]piperidine-2,6-dione;4-(4-nitrophenyl)morpholine
SMILESCC.CC.CN1CCC(c2ccc(C3CCC(=O)NC3=O)cc2)CC1.CS.O=[N+]([O-])c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C17H22N2O2.C10H12N2O3.2C2H6.CH4S/c1-19-10-8-13(9-11-19)12-2-4-14(5-3-12)15-6-7-16(20)18-17(15)21;13-12(14)10-3-1-9(2-4-10)11-5-7-15-8-6-11;3*1-2/h2-5,13,15H,6-11H2,1H3,(H,18,20,21);1-4H,5-8H2;2*1-2H3;2H,1H3
InChIKeyJLGSUNGLLQIZNM-UHFFFAOYSA-N
XLogP6.05
TPSA105.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.84
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethane;methanol;4-(4-nitrophenyl)morpholine
CID 177318557
3-[4-[1-[1-(4-aminophenyl)piperidin-4-yl]piperidin-4-yl]phenyl]piperidine-2,6-dione
CID 177197826
3-[4-[1-[[1-(4-nitrophenyl)piperidin-4-yl]methyl]piperidin-4-yl]phenoxy]piperidine-2,6-dione
CID 177363541
3-[4-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)phenyl]piperidine-2,6-dione
CID 170954104
3-[4-(1-tert-butylpiperidin-4-yl)phenyl]piperidine-2,6-dione
CID 168735277
3-[4-(3,9-diazaspiro[5.5]undecan-3-yl)phenyl]piperidine-2,6-dione;ethane
CID 177052728
(4S)-6-methyl-4-(4-morpholin-4-ylphenyl)-N-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 41072874
3-[2-fluoro-4-(1-methylpiperidin-4-yl)phenyl]piperidine-2,6-dione
CID 170953722
3-[4-(4-butan-2-ylpiperazin-1-yl)phenyl]piperidine-2,6-dione
CID 178116151
4-(1-methylpyrazol-4-yl)-1-(4-nitrophenyl)piperidine
CID 133300632
3-[[4-(1-methylpiperidin-4-yl)phenyl]methyl]piperidine-2,6-dione
CID 166117430
4-(4-nitrophenyl)-1-sulfanylpiperidine
CID 175488056

Frequently Asked Questions

What is the IUPAC name of ethane;methanethiol;3-[4-(1-methylpiperidin-4-yl)phenyl]piperidine-2,6-dione;4-(4-nitrophenyl)morpholine?
The IUPAC name of ethane;methanethiol;3-[4-(1-methylpiperidin-4-yl)phenyl]piperidine-2,6-dione;4-(4-nitrophenyl)morpholine (CID 177318654) is ethane;methanethiol;3-[4-(1-methylpiperidin-4-yl)phenyl]piperidine-2,6-dione;4-(4-nitrophenyl)morpholine.
What is the SMILES notation for ethane;methanethiol;3-[4-(1-methylpiperidin-4-yl)phenyl]piperidine-2,6-dione;4-(4-nitrophenyl)morpholine?
The canonical SMILES for ethane;methanethiol;3-[4-(1-methylpiperidin-4-yl)phenyl]piperidine-2,6-dione;4-(4-nitrophenyl)morpholine is CC.CC.CN1CCC(c2ccc(C3CCC(=O)NC3=O)cc2)CC1.CS.O=[N+]([O-])c1ccc(N2CCOCC2)cc1.
What is the InChIKey of ethane;methanethiol;3-[4-(1-methylpiperidin-4-yl)phenyl]piperidine-2,6-dione;4-(4-nitrophenyl)morpholine?
The InChIKey is JLGSUNGLLQIZNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2.C10H12N2O3.2C2H6.CH4S/c1-19-10-8-13(9-11-19)12-2-4-14(5-3-12)15-6-7-16(20)18-17(15)21;13-12(14)10-3-1-9(2-4-10)11-5-7-15-8-6-11;3*1-2/h2-5,13,15H,6-11H2,1H3,(H,18,20,21);1-4H,5-8H2;2*1-2H3;2H,1H3.
What are the key properties of ethane;methanethiol;3-[4-(1-methylpiperidin-4-yl)phenyl]piperidine-2,6-dione;4-(4-nitrophenyl)morpholine?
ethane;methanethiol;3-[4-(1-methylpiperidin-4-yl)phenyl]piperidine-2,6-dione;4-(4-nitrophenyl)morpholine has a molecular weight of 602.84 g/mol, XLogP of 6.05, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methanethiol;3-[4-(1-methylpiperidin-4-yl)phenyl]piperidine-2,6-dione;4-(4-nitrophenyl)morpholine is sourced from PubChem (CID 177318654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).