1-[[1-(4-bromobutyl)pyrazol-4-yl]methyl]-3-methylpiperazine;1-[[7-(5-chloro-2,3-dimethylphenyl)thieno[3,2-b]pyridin-2-yl]methyl]-3-methylpyrrolidine-2,5-dione;ethane

C36H48BrClN6O2S — CID 166555953

IUPAC1-[[1-(4-bromobutyl)pyrazol-4-yl]methyl]-3-methylpiperazine;1-[[7-(5-chloro-2,3-dimethylphenyl)thieno[3,2-b]pyridin-2-yl]methyl]-3-methylpyrrolidine-2,5-dione;ethane
SMILESCC.CC1CN(Cc2cnn(CCCCBr)c2)CCN1.Cc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)CC(C)C4=O)sc23)c1C
InChIInChI=1S/C21H19ClN2O2S.C13H23BrN4.C2H6/c1-11-6-14(22)8-17(13(11)3)16-4-5-23-18-9-15(27-20(16)18)10-24-19(25)7-12(2)21(24)26;1-12-9-17(7-5-15-12)10-13-8-16-18(11-13)6-3-2-4-14;1-2/h4-6,8-9,12H,7,10H2,1-3H3;8,11-12,15H,2-7,9-10H2,1H3;1-2H3
InChIKeyOFPXCEDUHCHXFX-UHFFFAOYSA-N
MW744.24 g/mol
LogP8.01
Rot. Bonds9

About 1-[[1-(4-bromobutyl)pyrazol-4-yl]methyl]-3-methylpiperazine;1-[[7-(5-chloro-2,3-dimethylphenyl)thieno[3,2-b]pyridin-2-yl]methyl]-3-methylpyrrolidine-2,5-dione;ethane

1-[[1-(4-bromobutyl)pyrazol-4-yl]methyl]-3-methylpiperazine;1-[[7-(5-chloro-2,3-dimethylphenyl)thieno[3,2-b]pyridin-2-yl]methyl]-3-methylpyrrolidine-2,5-dione;ethane (PubChem CID 166555953) has the molecular formula C36H48BrClN6O2S and a molecular weight of 744.24 g/mol. Its IUPAC name is 1-[[1-(4-bromobutyl)pyrazol-4-yl]methyl]-3-methylpiperazine;1-[[7-(5-chloro-2,3-dimethylphenyl)thieno[3,2-b]pyridin-2-yl]methyl]-3-methylpyrrolidine-2,5-dione;ethane.

Molecular Properties

Compound Name1-[[1-(4-bromobutyl)pyrazol-4-yl]methyl]-3-methylpiperazine;1-[[7-(5-chloro-2,3-dimethylphenyl)thieno[3,2-b]pyridin-2-yl]methyl]-3-methylpyrrolidine-2,5-dione;ethane
PubChem CID166555953
Molecular FormulaC36H48BrClN6O2S
Molecular Weight744.24 g/mol
Exact Mass742.24
IUPAC Name1-[[1-(4-bromobutyl)pyrazol-4-yl]methyl]-3-methylpiperazine;1-[[7-(5-chloro-2,3-dimethylphenyl)thieno[3,2-b]pyridin-2-yl]methyl]-3-methylpyrrolidine-2,5-dione;ethane
SMILESCC.CC1CN(Cc2cnn(CCCCBr)c2)CCN1.Cc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)CC(C)C4=O)sc23)c1C
InChIInChI=1S/C21H19ClN2O2S.C13H23BrN4.C2H6/c1-11-6-14(22)8-17(13(11)3)16-4-5-23-18-9-15(27-20(16)18)10-24-19(25)7-12(2)21(24)26;1-12-9-17(7-5-15-12)10-13-8-16-18(11-13)6-3-2-4-14;1-2/h4-6,8-9,12H,7,10H2,1-3H3;8,11-12,15H,2-7,9-10H2,1H3;1-2H3
InChIKeyOFPXCEDUHCHXFX-UHFFFAOYSA-N
XLogP8.01
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.24
LogP ≤ 58.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(4-bromobutyl)pyrazol-4-yl]methyl]-3-methylpiperazine;1-[[7-(5-chloro-2,3-dimethylphenyl)thieno[3,2-b]pyridin-2-yl]methyl]-3-methylpyrrolidine-2,5-dione;ethane?
The IUPAC name of 1-[[1-(4-bromobutyl)pyrazol-4-yl]methyl]-3-methylpiperazine;1-[[7-(5-chloro-2,3-dimethylphenyl)thieno[3,2-b]pyridin-2-yl]methyl]-3-methylpyrrolidine-2,5-dione;ethane (CID 166555953) is 1-[[1-(4-bromobutyl)pyrazol-4-yl]methyl]-3-methylpiperazine;1-[[7-(5-chloro-2,3-dimethylphenyl)thieno[3,2-b]pyridin-2-yl]methyl]-3-methylpyrrolidine-2,5-dione;ethane.
What is the SMILES notation for 1-[[1-(4-bromobutyl)pyrazol-4-yl]methyl]-3-methylpiperazine;1-[[7-(5-chloro-2,3-dimethylphenyl)thieno[3,2-b]pyridin-2-yl]methyl]-3-methylpyrrolidine-2,5-dione;ethane?
The canonical SMILES for 1-[[1-(4-bromobutyl)pyrazol-4-yl]methyl]-3-methylpiperazine;1-[[7-(5-chloro-2,3-dimethylphenyl)thieno[3,2-b]pyridin-2-yl]methyl]-3-methylpyrrolidine-2,5-dione;ethane is CC.CC1CN(Cc2cnn(CCCCBr)c2)CCN1.Cc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)CC(C)C4=O)sc23)c1C.
What is the InChIKey of 1-[[1-(4-bromobutyl)pyrazol-4-yl]methyl]-3-methylpiperazine;1-[[7-(5-chloro-2,3-dimethylphenyl)thieno[3,2-b]pyridin-2-yl]methyl]-3-methylpyrrolidine-2,5-dione;ethane?
The InChIKey is OFPXCEDUHCHXFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O2S.C13H23BrN4.C2H6/c1-11-6-14(22)8-17(13(11)3)16-4-5-23-18-9-15(27-20(16)18)10-24-19(25)7-12(2)21(24)26;1-12-9-17(7-5-15-12)10-13-8-16-18(11-13)6-3-2-4-14;1-2/h4-6,8-9,12H,7,10H2,1-3H3;8,11-12,15H,2-7,9-10H2,1H3;1-2H3.
What are the key properties of 1-[[1-(4-bromobutyl)pyrazol-4-yl]methyl]-3-methylpiperazine;1-[[7-(5-chloro-2,3-dimethylphenyl)thieno[3,2-b]pyridin-2-yl]methyl]-3-methylpyrrolidine-2,5-dione;ethane?
1-[[1-(4-bromobutyl)pyrazol-4-yl]methyl]-3-methylpiperazine;1-[[7-(5-chloro-2,3-dimethylphenyl)thieno[3,2-b]pyridin-2-yl]methyl]-3-methylpyrrolidine-2,5-dione;ethane has a molecular weight of 744.24 g/mol, XLogP of 8.01, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(4-bromobutyl)pyrazol-4-yl]methyl]-3-methylpiperazine;1-[[7-(5-chloro-2,3-dimethylphenyl)thieno[3,2-b]pyridin-2-yl]methyl]-3-methylpyrrolidine-2,5-dione;ethane is sourced from PubChem (CID 166555953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).