2-[(2R,5S)-2-[2-[(1,4-dimethylpiperidin-4-yl)methyl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxo-N-[1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridin-7-yl]acetamide;2-[(1,4-dimethylpiperidin-4-yl)methyl]-5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazole

C56H80N10O3S2Si — CID 174054477

IUPAC2-[(2R,5S)-2-[2-[(1,4-dimethylpiperidin-4-yl)methyl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxo-N-[1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridin-7-yl]acetamide;2-[(1,4-dimethylpiperidin-4-yl)methyl]-5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazole
SMILESC[C@H]1CC[C@H](c2ccc3sc(CC4(C)CCN(C)CC4)nc3c2)N(C(=O)C(=O)Nc2cncc3cnn(COCC[Si](C)(C)C)c23)C1.C[C@H]1CC[C@H](c2ccc3sc(CC4(C)CCN(C)CC4)nc3c2)NC1
InChIInChI=1S/C35H49N7O3SSi.C21H31N3S/c1-24-7-9-29(25-8-10-30-27(17-25)38-31(46-30)18-35(2)11-13-40(3)14-12-35)41(22-24)34(44)33(43)39-28-21-36-19-26-20-37-42(32(26)28)23-45-15-16-47(4,5)6;1-15-4-6-17(22-14-15)16-5-7-19-18(12-16)23-20(25-19)13-21(2)8-10-24(3)11-9-21/h8,10,17,19-21,24,29H,7,9,11-16,18,22-23H2,1-6H3,(H,39,43);5,7,12,15,17,22H,4,6,8-11,13-14H2,1-3H3/t24-,29+;15-,17+/m00/s1
InChIKeyWYFNHDHLUMCAGG-UYIUYYKQSA-N
MW1033.54 g/mol
LogP11.20
Rot. Bonds12

About 2-[(2R,5S)-2-[2-[(1,4-dimethylpiperidin-4-yl)methyl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxo-N-[1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridin-7-yl]acetamide;2-[(1,4-dimethylpiperidin-4-yl)methyl]-5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazole

2-[(2R,5S)-2-[2-[(1,4-dimethylpiperidin-4-yl)methyl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxo-N-[1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridin-7-yl]acetamide;2-[(1,4-dimethylpiperidin-4-yl)methyl]-5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazole (PubChem CID 174054477) has the molecular formula C56H80N10O3S2Si and a molecular weight of 1033.54 g/mol. Its IUPAC name is 2-[(2R,5S)-2-[2-[(1,4-dimethylpiperidin-4-yl)methyl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxo-N-[1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridin-7-yl]acetamide;2-[(1,4-dimethylpiperidin-4-yl)methyl]-5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(2R,5S)-2-[2-[(1,4-dimethylpiperidin-4-yl)methyl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxo-N-[1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridin-7-yl]acetamide;2-[(1,4-dimethylpiperidin-4-yl)methyl]-5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazole
PubChem CID174054477
Molecular FormulaC56H80N10O3S2Si
Molecular Weight1033.54 g/mol
Exact Mass1032.56
IUPAC Name2-[(2R,5S)-2-[2-[(1,4-dimethylpiperidin-4-yl)methyl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxo-N-[1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridin-7-yl]acetamide;2-[(1,4-dimethylpiperidin-4-yl)methyl]-5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazole
SMILESC[C@H]1CC[C@H](c2ccc3sc(CC4(C)CCN(C)CC4)nc3c2)N(C(=O)C(=O)Nc2cncc3cnn(COCC[Si](C)(C)C)c23)C1.C[C@H]1CC[C@H](c2ccc3sc(CC4(C)CCN(C)CC4)nc3c2)NC1
InChIInChI=1S/C35H49N7O3SSi.C21H31N3S/c1-24-7-9-29(25-8-10-30-27(17-25)38-31(46-30)18-35(2)11-13-40(3)14-12-35)41(22-24)34(44)33(43)39-28-21-36-19-26-20-37-42(32(26)28)23-45-15-16-47(4,5)6;1-15-4-6-17(22-14-15)16-5-7-19-18(12-16)23-20(25-19)13-21(2)8-10-24(3)11-9-21/h8,10,17,19-21,24,29H,7,9,11-16,18,22-23H2,1-6H3,(H,39,43);5,7,12,15,17,22H,4,6,8-11,13-14H2,1-3H3/t24-,29+;15-,17+/m00/s1
InChIKeyWYFNHDHLUMCAGG-UYIUYYKQSA-N
XLogP11.20
TPSA133.64 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001033.54
LogP ≤ 511.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 2-[(2R,5S)-2-[2-[(1,4-dimethylpiperidin-4-yl)methyl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxo-N-[1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridin-7-yl]acetamide;2-[(1,4-dimethylpiperidin-4-yl)methyl]-5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazole with MolForge

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Related Compounds

2-[(2R,5S)-2-[2-[1-[(dimethylamino)methyl]cyclopropyl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxo-N-[1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridin-7-yl]acetamide
CID 169114479
2-[(2S,5R)-2-(1,3-benzothiazol-5-yl)-5-methyl-4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]-2-oxo-N-[1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridin-7-yl]acetamide
CID 174054779
2-[(2R,5S)-5-methyl-2-[2-[(1-methylpiperidin-4-yl)methyl]-1,3-benzothiazol-5-yl]piperidin-1-yl]-N-[1-(oxan-2-yl)pyrazolo[4,3-c]pyridin-7-yl]-2-oxoacetamide
CID 176754620
2-[(5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxo-N-[2-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-4-yl]acetamide
CID 169114637
2-[(2R,5S)-2-[2-(4-hydroxy-1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxo-N-(1H-pyrazolo[4,3-c]pyridin-7-yl)acetamide
CID 169114176
2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxo-N-[3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-6-yl]acetamide
CID 169113775
2-[(2R,5S)-2-[2-(1-azabicyclo[2.2.1]heptan-4-yl)-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxo-N-(1H-pyrazolo[4,3-c]pyridin-7-yl)acetamide
CID 169114467
2-[(6-amino-5-ethyl-3-pyridinyl)amino]-2-oxoacetic acid;N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-5-methyl-2-[2-(1,2,2-trimethylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide;N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-5-methyl-2-[2-[(4R)-1,2,2-trimethylpiperidin-4-yl]-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide;5-[(2R,5S)-5-methylpiperidin-2-yl]-2-(1,2,2-trimethylpiperidin-4-yl)-1,3-benzothiazole
CID 164969146
N-[4-amino-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-c]pyridin-7-yl]-2-[(2R,5S)-5-methyl-2-(6-methyl-3-pyridinyl)piperidin-1-yl]-2-oxoacetamide
CID 169113136
N-[4-amino-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-c]pyridin-7-yl]-2-[5-methyl-2-[2-oxo-1-(2-trimethylsilylethoxymethyl)-3,4-dihydroquinolin-6-yl]piperidin-1-yl]-2-oxoacetamide
CID 169114561
2-[(5-carbamoyl-6-methoxy-3-pyridinyl)amino]-2-oxoacetic acid;2-methoxy-5-[[2-[(2R,5S)-5-methyl-2-[2-[(3S)-1-methylpyrrolidin-3-yl]-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;2-methoxy-5-[[2-[(2R,5S)-5-methyl-2-[2-[(3R)-1-methylpyrrolidin-3-yl]-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;2-methoxy-5-[[2-[(5S)-5-methyl-2-[2-(1-methylpyrrolidin-3-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;5-[(5S)-5-methylpiperidin-2-yl]-2-(1-methylpyrrolidin-3-yl)-1,3-benzothiazole
CID 165070866
3-(5-carbamoyl-6-methoxy-3-pyridinyl)-2-oxopropanoic acid;deuterio(fluoro)methane;methane;2-methoxy-5-[[2-[(2R,5S)-5-methyl-2-[2-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;5-[(2R,5S)-5-methylpiperidin-2-yl]-2-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazole
CID 165000221

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,5S)-2-[2-[(1,4-dimethylpiperidin-4-yl)methyl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxo-N-[1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridin-7-yl]acetamide;2-[(1,4-dimethylpiperidin-4-yl)methyl]-5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazole?
The IUPAC name of 2-[(2R,5S)-2-[2-[(1,4-dimethylpiperidin-4-yl)methyl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxo-N-[1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridin-7-yl]acetamide;2-[(1,4-dimethylpiperidin-4-yl)methyl]-5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazole (CID 174054477) is 2-[(2R,5S)-2-[2-[(1,4-dimethylpiperidin-4-yl)methyl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxo-N-[1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridin-7-yl]acetamide;2-[(1,4-dimethylpiperidin-4-yl)methyl]-5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[(2R,5S)-2-[2-[(1,4-dimethylpiperidin-4-yl)methyl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxo-N-[1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridin-7-yl]acetamide;2-[(1,4-dimethylpiperidin-4-yl)methyl]-5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[(2R,5S)-2-[2-[(1,4-dimethylpiperidin-4-yl)methyl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxo-N-[1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridin-7-yl]acetamide;2-[(1,4-dimethylpiperidin-4-yl)methyl]-5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazole is C[C@H]1CC[C@H](c2ccc3sc(CC4(C)CCN(C)CC4)nc3c2)N(C(=O)C(=O)Nc2cncc3cnn(COCC[Si](C)(C)C)c23)C1.C[C@H]1CC[C@H](c2ccc3sc(CC4(C)CCN(C)CC4)nc3c2)NC1.
What is the InChIKey of 2-[(2R,5S)-2-[2-[(1,4-dimethylpiperidin-4-yl)methyl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxo-N-[1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridin-7-yl]acetamide;2-[(1,4-dimethylpiperidin-4-yl)methyl]-5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazole?
The InChIKey is WYFNHDHLUMCAGG-UYIUYYKQSA-N. The full InChI is InChI=1S/C35H49N7O3SSi.C21H31N3S/c1-24-7-9-29(25-8-10-30-27(17-25)38-31(46-30)18-35(2)11-13-40(3)14-12-35)41(22-24)34(44)33(43)39-28-21-36-19-26-20-37-42(32(26)28)23-45-15-16-47(4,5)6;1-15-4-6-17(22-14-15)16-5-7-19-18(12-16)23-20(25-19)13-21(2)8-10-24(3)11-9-21/h8,10,17,19-21,24,29H,7,9,11-16,18,22-23H2,1-6H3,(H,39,43);5,7,12,15,17,22H,4,6,8-11,13-14H2,1-3H3/t24-,29+;15-,17+/m00/s1.
What are the key properties of 2-[(2R,5S)-2-[2-[(1,4-dimethylpiperidin-4-yl)methyl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxo-N-[1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridin-7-yl]acetamide;2-[(1,4-dimethylpiperidin-4-yl)methyl]-5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazole?
2-[(2R,5S)-2-[2-[(1,4-dimethylpiperidin-4-yl)methyl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxo-N-[1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridin-7-yl]acetamide;2-[(1,4-dimethylpiperidin-4-yl)methyl]-5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazole has a molecular weight of 1033.54 g/mol, XLogP of 11.20, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,5S)-2-[2-[(1,4-dimethylpiperidin-4-yl)methyl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxo-N-[1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridin-7-yl]acetamide;2-[(1,4-dimethylpiperidin-4-yl)methyl]-5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazole is sourced from PubChem (CID 174054477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).