bromozinc(1+);methane;[1-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate;N-(6-methyl-1,3-benzothiazol-2-yl)-4-(3-methyl-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxamide;3-methyl-2H-pyridin-2-ide

C42H44BrF3N8O5S3Zn — CID 158789561

IUPACbromozinc(1+);methane;[1-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate;N-(6-methyl-1,3-benzothiazol-2-yl)-4-(3-methyl-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxamide;3-methyl-2H-pyridin-2-ide
SMILESC.Cc1[c-]nccc1.Cc1ccc2nc(NC(=O)N3CC=C(OS(=O)(=O)C(F)(F)F)CC3)sc2c1.Cc1ccc2nc(NC(=O)N3CC=C(c4ncccc4C)CC3)sc2c1.[Zn+]Br
InChIInChI=1S/C20H20N4OS.C15H14F3N3O4S2.C6H6N.CH4.BrH.Zn/c1-13-5-6-16-17(12-13)26-19(22-16)23-20(25)24-10-7-15(8-11-24)18-14(2)4-3-9-21-18;1-9-2-3-11-12(8-9)26-13(19-11)20-14(22)21-6-4-10(5-7-21)25-27(23,24)15(16,17)18;1-6-3-2-4-7-5-6;;;/h3-7,9,12H,8,10-11H2,1-2H3,(H,22,23,25);2-4,8H,5-7H2,1H3,(H,19,20,22);2-4H,1H3;1H4;1H;/q;;-1;;;+2/p-1
InChIKeyNDQIJQIUGRRAQB-UHFFFAOYSA-M
MW1039.35 g/mol
LogP10.89
Rot. Bonds5

About bromozinc(1+);methane;[1-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate;N-(6-methyl-1,3-benzothiazol-2-yl)-4-(3-methyl-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxamide;3-methyl-2H-pyridin-2-ide

bromozinc(1+);methane;[1-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate;N-(6-methyl-1,3-benzothiazol-2-yl)-4-(3-methyl-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxamide;3-methyl-2H-pyridin-2-ide (PubChem CID 158789561) has the molecular formula C42H44BrF3N8O5S3Zn and a molecular weight of 1039.35 g/mol. Its IUPAC name is bromozinc(1+);methane;[1-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate;N-(6-methyl-1,3-benzothiazol-2-yl)-4-(3-methyl-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxamide;3-methyl-2H-pyridin-2-ide.

Molecular Properties

Compound Namebromozinc(1+);methane;[1-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate;N-(6-methyl-1,3-benzothiazol-2-yl)-4-(3-methyl-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxamide;3-methyl-2H-pyridin-2-ide
PubChem CID158789561
Molecular FormulaC42H44BrF3N8O5S3Zn
Molecular Weight1039.35 g/mol
Exact Mass1036.10
IUPAC Namebromozinc(1+);methane;[1-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate;N-(6-methyl-1,3-benzothiazol-2-yl)-4-(3-methyl-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxamide;3-methyl-2H-pyridin-2-ide
SMILESC.Cc1[c-]nccc1.Cc1ccc2nc(NC(=O)N3CC=C(OS(=O)(=O)C(F)(F)F)CC3)sc2c1.Cc1ccc2nc(NC(=O)N3CC=C(c4ncccc4C)CC3)sc2c1.[Zn+]Br
InChIInChI=1S/C20H20N4OS.C15H14F3N3O4S2.C6H6N.CH4.BrH.Zn/c1-13-5-6-16-17(12-13)26-19(22-16)23-20(25)24-10-7-15(8-11-24)18-14(2)4-3-9-21-18;1-9-2-3-11-12(8-9)26-13(19-11)20-14(22)21-6-4-10(5-7-21)25-27(23,24)15(16,17)18;1-6-3-2-4-7-5-6;;;/h3-7,9,12H,8,10-11H2,1-2H3,(H,22,23,25);2-4,8H,5-7H2,1H3,(H,19,20,22);2-4H,1H3;1H4;1H;/q;;-1;;;+2/p-1
InChIKeyNDQIJQIUGRRAQB-UHFFFAOYSA-M
XLogP10.89
TPSA159.61 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001039.35
LogP ≤ 510.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze bromozinc(1+);methane;[1-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate;N-(6-methyl-1,3-benzothiazol-2-yl)-4-(3-methyl-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxamide;3-methyl-2H-pyridin-2-ide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-Ethyl-3-[6-[5-(trifluoromethyl)pyridin-3-yl]-1,3-benzothiazol-2-yl]urea
CID 44466962
1-(3-Propan-2-yloxypropyl)-3-[6-[5-(trifluoromethyl)pyridin-3-yl]-1,3-benzothiazol-2-yl]urea
CID 44466670
1-(3-Propoxypropyl)-3-[6-[5-(trifluoromethyl)pyridin-3-yl]-1,3-benzothiazol-2-yl]urea
CID 44466674
1-(3-Ethoxypropyl)-3-[6-[5-(trifluoromethyl)pyridin-3-yl]-1,3-benzothiazol-2-yl]urea
CID 44466957
1-(3-Methoxypropyl)-3-[6-[5-(trifluoromethyl)pyridin-3-yl]-1,3-benzothiazol-2-yl]urea
CID 44466958
N-[6-[5-[[3-(trifluoromethyl)phenyl]sulfonylamino]pyridin-3-yl]-1,3-benzothiazol-2-yl]acetamide
CID 57585017
N-(6-(5-(N-methyl-4-(trifluoromethyl)phenylsulfonamido)pyridin-3-yl)benzo[d]thiazol-2-yl)acetamide
CID 57585103
N-[6-[6-methyl-5-[[3-(trifluoromethyl)phenyl]sulfonylamino]pyridin-3-yl]-1,3-benzothiazol-2-yl]acetamide
CID 57585141
[1-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate
CID 59427386
N-(6-fluoro-1,3-benzothiazol-2-yl)-4-(3-methyl-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 59427388
1-[3-(3,3-Difluoroazetidin-1-yl)-3-oxopropyl]-1-[6-(5-methylsulfonylpyridin-3-yl)-1,3-benzothiazol-2-yl]urea
CID 68757939
1-[3-(3,3-Difluoroazetidin-1-yl)-3-oxopropyl]-3-[6-(5-methylsulfonylpyridin-3-yl)-1,3-benzothiazol-2-yl]urea
CID 89034549

Frequently Asked Questions

What is the IUPAC name of bromozinc(1+);methane;[1-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate;N-(6-methyl-1,3-benzothiazol-2-yl)-4-(3-methyl-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxamide;3-methyl-2H-pyridin-2-ide?
The IUPAC name of bromozinc(1+);methane;[1-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate;N-(6-methyl-1,3-benzothiazol-2-yl)-4-(3-methyl-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxamide;3-methyl-2H-pyridin-2-ide (CID 158789561) is bromozinc(1+);methane;[1-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate;N-(6-methyl-1,3-benzothiazol-2-yl)-4-(3-methyl-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxamide;3-methyl-2H-pyridin-2-ide.
What is the SMILES notation for bromozinc(1+);methane;[1-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate;N-(6-methyl-1,3-benzothiazol-2-yl)-4-(3-methyl-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxamide;3-methyl-2H-pyridin-2-ide?
The canonical SMILES for bromozinc(1+);methane;[1-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate;N-(6-methyl-1,3-benzothiazol-2-yl)-4-(3-methyl-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxamide;3-methyl-2H-pyridin-2-ide is C.Cc1[c-]nccc1.Cc1ccc2nc(NC(=O)N3CC=C(OS(=O)(=O)C(F)(F)F)CC3)sc2c1.Cc1ccc2nc(NC(=O)N3CC=C(c4ncccc4C)CC3)sc2c1.[Zn+]Br.
What is the InChIKey of bromozinc(1+);methane;[1-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate;N-(6-methyl-1,3-benzothiazol-2-yl)-4-(3-methyl-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxamide;3-methyl-2H-pyridin-2-ide?
The InChIKey is NDQIJQIUGRRAQB-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H20N4OS.C15H14F3N3O4S2.C6H6N.CH4.BrH.Zn/c1-13-5-6-16-17(12-13)26-19(22-16)23-20(25)24-10-7-15(8-11-24)18-14(2)4-3-9-21-18;1-9-2-3-11-12(8-9)26-13(19-11)20-14(22)21-6-4-10(5-7-21)25-27(23,24)15(16,17)18;1-6-3-2-4-7-5-6;;;/h3-7,9,12H,8,10-11H2,1-2H3,(H,22,23,25);2-4,8H,5-7H2,1H3,(H,19,20,22);2-4H,1H3;1H4;1H;/q;;-1;;;+2/p-1.
What are the key properties of bromozinc(1+);methane;[1-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate;N-(6-methyl-1,3-benzothiazol-2-yl)-4-(3-methyl-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxamide;3-methyl-2H-pyridin-2-ide?
bromozinc(1+);methane;[1-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate;N-(6-methyl-1,3-benzothiazol-2-yl)-4-(3-methyl-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxamide;3-methyl-2H-pyridin-2-ide has a molecular weight of 1039.35 g/mol, XLogP of 10.89, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bromozinc(1+);methane;[1-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate;N-(6-methyl-1,3-benzothiazol-2-yl)-4-(3-methyl-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxamide;3-methyl-2H-pyridin-2-ide is sourced from PubChem (CID 158789561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).