bis(4-ethyl-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-1,3-thiazole);ethyl 2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-1,3-thiazole-4-carboxylate;1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethanethione;1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethanone;methane

C76H108N18O3S4 — CID 158664040

IUPACbis(4-ethyl-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-1,3-thiazole);ethyl 2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-1,3-thiazole-4-carboxylate;1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethanethione;1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethanone;methane
SMILESC.CCOC(=O)c1csc(C2CCN(c3ncc(CC)cn3)CC2)n1.CCc1cnc(N2CCC(C(C)=O)CC2)nc1.CCc1cnc(N2CCC(C(C)=S)CC2)nc1.CCc1cnc(N2CCC(c3nc(CC)cs3)CC2)nc1.CCc1cnc(N2CCC(c3nc(CC)cs3)CC2)nc1
InChIInChI=1S/C17H22N4O2S.2C16H22N4S.C13H19N3O.C13H19N3S.CH4/c1-3-12-9-18-17(19-10-12)21-7-5-13(6-8-21)15-20-14(11-24-15)16(22)23-4-2;2*1-3-12-9-17-16(18-10-12)20-7-5-13(6-8-20)15-19-14(4-2)11-21-15;2*1-3-11-8-14-13(15-9-11)16-6-4-12(5-7-16)10(2)17;/h9-11,13H,3-8H2,1-2H3;2*9-11,13H,3-8H2,1-2H3;2*8-9,12H,3-7H2,1-2H3;1H4
InChIKeyIDCWPSYFMDGMHT-UHFFFAOYSA-N
MW1450.09 g/mol
LogP15.07
Rot. Bonds19

About bis(4-ethyl-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-1,3-thiazole);ethyl 2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-1,3-thiazole-4-carboxylate;1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethanethione;1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethanone;methane

bis(4-ethyl-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-1,3-thiazole);ethyl 2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-1,3-thiazole-4-carboxylate;1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethanethione;1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethanone;methane (PubChem CID 158664040) has the molecular formula C76H108N18O3S4 and a molecular weight of 1450.09 g/mol. Its IUPAC name is bis(4-ethyl-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-1,3-thiazole);ethyl 2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-1,3-thiazole-4-carboxylate;1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethanethione;1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethanone;methane.

Molecular Properties

Compound Namebis(4-ethyl-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-1,3-thiazole);ethyl 2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-1,3-thiazole-4-carboxylate;1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethanethione;1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethanone;methane
PubChem CID158664040
Molecular FormulaC76H108N18O3S4
Molecular Weight1450.09 g/mol
Exact Mass1448.77
IUPAC Namebis(4-ethyl-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-1,3-thiazole);ethyl 2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-1,3-thiazole-4-carboxylate;1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethanethione;1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethanone;methane
SMILESC.CCOC(=O)c1csc(C2CCN(c3ncc(CC)cn3)CC2)n1.CCc1cnc(N2CCC(C(C)=O)CC2)nc1.CCc1cnc(N2CCC(C(C)=S)CC2)nc1.CCc1cnc(N2CCC(c3nc(CC)cs3)CC2)nc1.CCc1cnc(N2CCC(c3nc(CC)cs3)CC2)nc1
InChIInChI=1S/C17H22N4O2S.2C16H22N4S.C13H19N3O.C13H19N3S.CH4/c1-3-12-9-18-17(19-10-12)21-7-5-13(6-8-21)15-20-14(11-24-15)16(22)23-4-2;2*1-3-12-9-17-16(18-10-12)20-7-5-13(6-8-20)15-19-14(4-2)11-21-15;2*1-3-11-8-14-13(15-9-11)16-6-4-12(5-7-16)10(2)17;/h9-11,13H,3-8H2,1-2H3;2*9-11,13H,3-8H2,1-2H3;2*8-9,12H,3-7H2,1-2H3;1H4
InChIKeyIDCWPSYFMDGMHT-UHFFFAOYSA-N
XLogP15.07
TPSA227.14 Ų
H-Bond Donors
H-Bond Acceptors25
Rotatable Bonds19
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001450.09
LogP ≤ 515.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze bis(4-ethyl-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-1,3-thiazole);ethyl 2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-1,3-thiazole-4-carboxylate;1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethanethione;1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethanone;methane with MolForge

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Launch Full Analysis

Related Compounds

2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-N-oxo-1,3-thiazole-4-carboxamide
CID 134408671
1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethanone
CID 58567804
4-ethyl-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-1,3-thiazole;4-(triazol-1-yl)phenol
CID 162008848
ethyl 2-cyclobutyl-1,3-thiazole-4-carboxylate
CID 54513950
2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(triazol-1-yl)phenoxy]methyl]-1,3-thiazole
CID 58317510
2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(trifluoromethylsulfanyl)phenoxy]methyl]-1,3-thiazole
CID 25024519
ethanesulfonic acid;2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole
CID 51347382
2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole;hydrobromide
CID 51347381
2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[3-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole
CID 25024318
ethyl 2-[1-[(2,3,5,6-tetrafluorophenyl)carbamothioyl]piperidin-4-yl]-1,3-thiazole-4-carboxylate
CID 3855554
N-diazenyl-N-[4-[[2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-1,3-thiazol-4-yl]methoxy]phenyl]ethanimidamide
CID 143718419
1-[4-[[2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-1,3-thiazol-4-yl]methoxy]-3-methylphenyl]-N-methylmethanimine oxide
CID 142418739

Frequently Asked Questions

What is the IUPAC name of bis(4-ethyl-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-1,3-thiazole);ethyl 2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-1,3-thiazole-4-carboxylate;1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethanethione;1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethanone;methane?
The IUPAC name of bis(4-ethyl-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-1,3-thiazole);ethyl 2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-1,3-thiazole-4-carboxylate;1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethanethione;1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethanone;methane (CID 158664040) is bis(4-ethyl-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-1,3-thiazole);ethyl 2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-1,3-thiazole-4-carboxylate;1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethanethione;1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethanone;methane.
What is the SMILES notation for bis(4-ethyl-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-1,3-thiazole);ethyl 2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-1,3-thiazole-4-carboxylate;1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethanethione;1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethanone;methane?
The canonical SMILES for bis(4-ethyl-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-1,3-thiazole);ethyl 2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-1,3-thiazole-4-carboxylate;1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethanethione;1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethanone;methane is C.CCOC(=O)c1csc(C2CCN(c3ncc(CC)cn3)CC2)n1.CCc1cnc(N2CCC(C(C)=O)CC2)nc1.CCc1cnc(N2CCC(C(C)=S)CC2)nc1.CCc1cnc(N2CCC(c3nc(CC)cs3)CC2)nc1.CCc1cnc(N2CCC(c3nc(CC)cs3)CC2)nc1.
What is the InChIKey of bis(4-ethyl-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-1,3-thiazole);ethyl 2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-1,3-thiazole-4-carboxylate;1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethanethione;1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethanone;methane?
The InChIKey is IDCWPSYFMDGMHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S.2C16H22N4S.C13H19N3O.C13H19N3S.CH4/c1-3-12-9-18-17(19-10-12)21-7-5-13(6-8-21)15-20-14(11-24-15)16(22)23-4-2;2*1-3-12-9-17-16(18-10-12)20-7-5-13(6-8-20)15-19-14(4-2)11-21-15;2*1-3-11-8-14-13(15-9-11)16-6-4-12(5-7-16)10(2)17;/h9-11,13H,3-8H2,1-2H3;2*9-11,13H,3-8H2,1-2H3;2*8-9,12H,3-7H2,1-2H3;1H4.
What are the key properties of bis(4-ethyl-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-1,3-thiazole);ethyl 2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-1,3-thiazole-4-carboxylate;1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethanethione;1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethanone;methane?
bis(4-ethyl-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-1,3-thiazole);ethyl 2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-1,3-thiazole-4-carboxylate;1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethanethione;1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethanone;methane has a molecular weight of 1450.09 g/mol, XLogP of 15.07, 19 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-ethyl-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-1,3-thiazole);ethyl 2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-1,3-thiazole-4-carboxylate;1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethanethione;1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethanone;methane is sourced from PubChem (CID 158664040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).