benzenethiol;ethane;N-methylmethanamine;N-methyl-2-[6-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide;2-[6-[methyl(propyl)amino]-3-oxo-1H-isoindol-2-yl]pentanedial;piperidin-4-amine

C57H90N10O6S — CID 178004632

IUPACbenzenethiol;ethane;N-methylmethanamine;N-methyl-2-[6-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide;2-[6-[methyl(propyl)amino]-3-oxo-1H-isoindol-2-yl]pentanedial;piperidin-4-amine
SMILESCC.CCCN(C)c1ccc2c(c1)CN(C(C=O)CCC=O)C2=O.CNC.CNC(=O)C(CCC=O)N1Cc2cc(N3CCN(CC4CCN(C)CC4)CC3)ccc2C1=O.NC1CCNCC1.Sc1ccccc1
InChIInChI=1S/C25H37N5O3.C17H22N2O3.C6H6S.C5H12N2.C2H7N.C2H6/c1-26-24(32)23(4-3-15-31)30-18-20-16-21(5-6-22(20)25(30)33)29-13-11-28(12-14-29)17-19-7-9-27(2)10-8-19;1-3-8-18(2)14-6-7-16-13(10-14)11-19(17(16)22)15(12-21)5-4-9-20;7-6-4-2-1-3-5-6;6-5-1-3-7-4-2-5;1-3-2;1-2/h5-6,15-16,19,23H,3-4,7-14,17-18H2,1-2H3,(H,26,32);6-7,9-10,12,15H,3-5,8,11H2,1-2H3;1-5,7H;5,7H,1-4,6H2;3H,1-2H3;1-2H3
InChIKeyNPUQMTDNRXGCDY-UHFFFAOYSA-N
MW1043.48 g/mol
LogP5.77
Rot. Bonds16

About benzenethiol;ethane;N-methylmethanamine;N-methyl-2-[6-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide;2-[6-[methyl(propyl)amino]-3-oxo-1H-isoindol-2-yl]pentanedial;piperidin-4-amine

benzenethiol;ethane;N-methylmethanamine;N-methyl-2-[6-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide;2-[6-[methyl(propyl)amino]-3-oxo-1H-isoindol-2-yl]pentanedial;piperidin-4-amine (PubChem CID 178004632) has the molecular formula C57H90N10O6S and a molecular weight of 1043.48 g/mol. Its IUPAC name is benzenethiol;ethane;N-methylmethanamine;N-methyl-2-[6-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide;2-[6-[methyl(propyl)amino]-3-oxo-1H-isoindol-2-yl]pentanedial;piperidin-4-amine.

Molecular Properties

Compound Namebenzenethiol;ethane;N-methylmethanamine;N-methyl-2-[6-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide;2-[6-[methyl(propyl)amino]-3-oxo-1H-isoindol-2-yl]pentanedial;piperidin-4-amine
PubChem CID178004632
Molecular FormulaC57H90N10O6S
Molecular Weight1043.48 g/mol
Exact Mass1042.68
IUPAC Namebenzenethiol;ethane;N-methylmethanamine;N-methyl-2-[6-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide;2-[6-[methyl(propyl)amino]-3-oxo-1H-isoindol-2-yl]pentanedial;piperidin-4-amine
SMILESCC.CCCN(C)c1ccc2c(c1)CN(C(C=O)CCC=O)C2=O.CNC.CNC(=O)C(CCC=O)N1Cc2cc(N3CCN(CC4CCN(C)CC4)CC3)ccc2C1=O.NC1CCNCC1.Sc1ccccc1
InChIInChI=1S/C25H37N5O3.C17H22N2O3.C6H6S.C5H12N2.C2H7N.C2H6/c1-26-24(32)23(4-3-15-31)30-18-20-16-21(5-6-22(20)25(30)33)29-13-11-28(12-14-29)17-19-7-9-27(2)10-8-19;1-3-8-18(2)14-6-7-16-13(10-14)11-19(17(16)22)15(12-21)5-4-9-20;7-6-4-2-1-3-5-6;6-5-1-3-7-4-2-5;1-3-2;1-2/h5-6,15-16,19,23H,3-4,7-14,17-18H2,1-2H3,(H,26,32);6-7,9-10,12,15H,3-5,8,11H2,1-2H3;1-5,7H;5,7H,1-4,6H2;3H,1-2H3;1-2H3
InChIKeyNPUQMTDNRXGCDY-UHFFFAOYSA-N
XLogP5.77
TPSA183.97 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001043.48
LogP ≤ 55.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze benzenethiol;ethane;N-methylmethanamine;N-methyl-2-[6-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide;2-[6-[methyl(propyl)amino]-3-oxo-1H-isoindol-2-yl]pentanedial;piperidin-4-amine with MolForge

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Related Compounds

ethane;N-methyl-5-oxo-2-(3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)pentanamide
CID 169161654
N-methyl-2-[6-(4-methylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide
CID 168970319
N-methylformamide;2-[3-oxo-6-[4-[[4-(2-piperidin-4-yloxyethyl)piperazin-1-yl]methyl]piperidin-1-yl]-1H-isoindol-2-yl]pentanal
CID 171511252
2-[6-[4-(2-azaspiro[3.3]heptan-6-yloxy)piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide;ethane
CID 178161675
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-[6-[4-[1-[3-(4-aminopiperidin-1-yl)sulfanylphenyl]azetidin-3-yl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 178004610
N,N-dimethyl-5-oxo-2-(3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)pentanamide
CID 134580150
N-methyl-5-oxo-4-(3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)pentanamide
CID 142407969
2-[(Z)-1-amino-2-(7-amino-2-methyl-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-6-yl)ethenyl]phenol;2-[6-[2-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)morpholin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 163294631
2-[6-[4-(4-formylpiperazin-1-yl)piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]-N-methylhex-5-enamide
CID 167480600
N-methyl-5-oxo-2-[3-oxo-6-(3-oxopropyl)-1H-isoindol-2-yl]pentanamide
CID 163294263
N-methyl-2-[3-methyl-5-[4-[methyl(piperidin-4-ylmethyl)amino]piperidin-1-yl]-2-oxobenzimidazol-1-yl]-5-oxopentanamide
CID 167091563

Frequently Asked Questions

What is the IUPAC name of benzenethiol;ethane;N-methylmethanamine;N-methyl-2-[6-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide;2-[6-[methyl(propyl)amino]-3-oxo-1H-isoindol-2-yl]pentanedial;piperidin-4-amine?
The IUPAC name of benzenethiol;ethane;N-methylmethanamine;N-methyl-2-[6-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide;2-[6-[methyl(propyl)amino]-3-oxo-1H-isoindol-2-yl]pentanedial;piperidin-4-amine (CID 178004632) is benzenethiol;ethane;N-methylmethanamine;N-methyl-2-[6-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide;2-[6-[methyl(propyl)amino]-3-oxo-1H-isoindol-2-yl]pentanedial;piperidin-4-amine.
What is the SMILES notation for benzenethiol;ethane;N-methylmethanamine;N-methyl-2-[6-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide;2-[6-[methyl(propyl)amino]-3-oxo-1H-isoindol-2-yl]pentanedial;piperidin-4-amine?
The canonical SMILES for benzenethiol;ethane;N-methylmethanamine;N-methyl-2-[6-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide;2-[6-[methyl(propyl)amino]-3-oxo-1H-isoindol-2-yl]pentanedial;piperidin-4-amine is CC.CCCN(C)c1ccc2c(c1)CN(C(C=O)CCC=O)C2=O.CNC.CNC(=O)C(CCC=O)N1Cc2cc(N3CCN(CC4CCN(C)CC4)CC3)ccc2C1=O.NC1CCNCC1.Sc1ccccc1.
What is the InChIKey of benzenethiol;ethane;N-methylmethanamine;N-methyl-2-[6-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide;2-[6-[methyl(propyl)amino]-3-oxo-1H-isoindol-2-yl]pentanedial;piperidin-4-amine?
The InChIKey is NPUQMTDNRXGCDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N5O3.C17H22N2O3.C6H6S.C5H12N2.C2H7N.C2H6/c1-26-24(32)23(4-3-15-31)30-18-20-16-21(5-6-22(20)25(30)33)29-13-11-28(12-14-29)17-19-7-9-27(2)10-8-19;1-3-8-18(2)14-6-7-16-13(10-14)11-19(17(16)22)15(12-21)5-4-9-20;7-6-4-2-1-3-5-6;6-5-1-3-7-4-2-5;1-3-2;1-2/h5-6,15-16,19,23H,3-4,7-14,17-18H2,1-2H3,(H,26,32);6-7,9-10,12,15H,3-5,8,11H2,1-2H3;1-5,7H;5,7H,1-4,6H2;3H,1-2H3;1-2H3.
What are the key properties of benzenethiol;ethane;N-methylmethanamine;N-methyl-2-[6-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide;2-[6-[methyl(propyl)amino]-3-oxo-1H-isoindol-2-yl]pentanedial;piperidin-4-amine?
benzenethiol;ethane;N-methylmethanamine;N-methyl-2-[6-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide;2-[6-[methyl(propyl)amino]-3-oxo-1H-isoindol-2-yl]pentanedial;piperidin-4-amine has a molecular weight of 1043.48 g/mol, XLogP of 5.77, 16 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for benzenethiol;ethane;N-methylmethanamine;N-methyl-2-[6-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide;2-[6-[methyl(propyl)amino]-3-oxo-1H-isoindol-2-yl]pentanedial;piperidin-4-amine is sourced from PubChem (CID 178004632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).