N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-2-[2-[2-(dimethylamino)-1,1-difluoroethyl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide;3-(6-amino-5-ethyl-3-pyridinyl)-2-oxopropanoic acid;2,2-difluoro-N,N-dimethyl-2-[5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazol-2-yl]ethanamine

C53H67F4N11O5S2 — CID 164967367

About N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-2-[2-[2-(dimethylamino)-1,1-difluoroethyl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide;3-(6-amino-5-ethyl-3-pyridinyl)-2-oxopropanoic acid;2,2-difluoro-N,N-dimethyl-2-[5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazol-2-yl]ethanamine

N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-2-[2-[2-(dimethylamino)-1,1-difluoroethyl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide;3-(6-amino-5-ethyl-3-pyridinyl)-2-oxopropanoic acid;2,2-difluoro-N,N-dimethyl-2-[5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazol-2-yl]ethanamine (PubChem CID 164967367) has the molecular formula C53H67F4N11O5S2 and a molecular weight of 1078.32 g/mol. Its IUPAC name is N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-2-[2-[2-(dimethylamino)-1,1-difluoroethyl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide;3-(6-amino-5-ethyl-3-pyridinyl)-2-oxopropanoic acid;2,2-difluoro-N,N-dimethyl-2-[5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazol-2-yl]ethanamine.

Molecular Properties

• Compound Name: N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-2-[2-[2-(dimethylamino)-1,1-difluoroethyl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide;3-(6-amino-5-ethyl-3-pyridinyl)-2-oxopropanoic acid;2,2-difluoro-N,N-dimethyl-2-[5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazol-2-yl]ethanamine
• PubChem CID: 164967367
• Molecular Formula: C53H67F4N11O5S2
• Molecular Weight: 1078.32 g/mol
• Exact Mass: 1077.47
• IUPAC Name: N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-2-[2-[2-(dimethylamino)-1,1-difluoroethyl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide;3-(6-amino-5-ethyl-3-pyridinyl)-2-oxopropanoic acid;2,2-difluoro-N,N-dimethyl-2-[5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazol-2-yl]ethanamine
• SMILES: CCc1cc(CC(=O)C(=O)O)cnc1N.CCc1cc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccc3sc(C(F)(F)CN(C)C)nc3c2)cnc1N.C[C@H]1CC[C@H](c2ccc3sc(C(F)(F)CN(C)C)nc3c2)NC1
• InChI: InChI=1S/C26H32F2N6O2S.C17H23F2N3S.C10H12N2O3/c1-5-16-10-18(12-30-22(16)29)31-23(35)24(36)34-13-15(2)6-8-20(34)17-7-9-21-19(11-17)32-25(37-21)26(27,28)14-33(3)4;1-11-4-6-13(20-9-11)12-5-7-15-14(8-12)21-16(23-15)17(18,19)10-22(2)3;1-2-7-3-6(5-12-9(7)11)4-8(13)10(14)15/h7,9-12,15,20H,5-6,8,13-14H2,1-4H3,(H2,29,30)(H,31,35);5,7-8,11,13,20H,4,6,9-10H2,1-3H3;3,5H,2,4H2,1H3,(H2,11,12)(H,14,15)/t15-,20+;11-,13+;/m00./s1
• InChIKey: CQSHDROKYJPFQI-CWLGFTSNSA-N
• XLogP: 8.86
• TPSA: 225.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1078.32
LogP ≤ 5	8.86
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-2-[2-[2-(dimethylamino)-1,1-difluoroethyl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide;3-(6-amino-5-ethyl-3-pyridinyl)-2-oxopropanoic acid;2,2-difluoro-N,N-dimethyl-2-[5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazol-2-yl]ethanamine?

The IUPAC name of N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-2-[2-[2-(dimethylamino)-1,1-difluoroethyl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide;3-(6-amino-5-ethyl-3-pyridinyl)-2-oxopropanoic acid;2,2-difluoro-N,N-dimethyl-2-[5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazol-2-yl]ethanamine (CID 164967367) is N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-2-[2-[2-(dimethylamino)-1,1-difluoroethyl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide;3-(6-amino-5-ethyl-3-pyridinyl)-2-oxopropanoic acid;2,2-difluoro-N,N-dimethyl-2-[5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazol-2-yl]ethanamine.

What is the SMILES notation for N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-2-[2-[2-(dimethylamino)-1,1-difluoroethyl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide;3-(6-amino-5-ethyl-3-pyridinyl)-2-oxopropanoic acid;2,2-difluoro-N,N-dimethyl-2-[5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazol-2-yl]ethanamine?

The canonical SMILES for N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-2-[2-[2-(dimethylamino)-1,1-difluoroethyl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide;3-(6-amino-5-ethyl-3-pyridinyl)-2-oxopropanoic acid;2,2-difluoro-N,N-dimethyl-2-[5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazol-2-yl]ethanamine is CCc1cc(CC(=O)C(=O)O)cnc1N.CCc1cc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccc3sc(C(F)(F)CN(C)C)nc3c2)cnc1N.C[C@H]1CC[C@H](c2ccc3sc(C(F)(F)CN(C)C)nc3c2)NC1.

What is the InChIKey of N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-2-[2-[2-(dimethylamino)-1,1-difluoroethyl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide;3-(6-amino-5-ethyl-3-pyridinyl)-2-oxopropanoic acid;2,2-difluoro-N,N-dimethyl-2-[5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazol-2-yl]ethanamine?

The InChIKey is CQSHDROKYJPFQI-CWLGFTSNSA-N. The full InChI is InChI=1S/C26H32F2N6O2S.C17H23F2N3S.C10H12N2O3/c1-5-16-10-18(12-30-22(16)29)31-23(35)24(36)34-13-15(2)6-8-20(34)17-7-9-21-19(11-17)32-25(37-21)26(27,28)14-33(3)4;1-11-4-6-13(20-9-11)12-5-7-15-14(8-12)21-16(23-15)17(18,19)10-22(2)3;1-2-7-3-6(5-12-9(7)11)4-8(13)10(14)15/h7,9-12,15,20H,5-6,8,13-14H2,1-4H3,(H2,29,30)(H,31,35);5,7-8,11,13,20H,4,6,9-10H2,1-3H3;3,5H,2,4H2,1H3,(H2,11,12)(H,14,15)/t15-,20+;11-,13+;/m00./s1.

What are the key properties of N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-2-[2-[2-(dimethylamino)-1,1-difluoroethyl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide;3-(6-amino-5-ethyl-3-pyridinyl)-2-oxopropanoic acid;2,2-difluoro-N,N-dimethyl-2-[5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazol-2-yl]ethanamine?

N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-2-[2-[2-(dimethylamino)-1,1-difluoroethyl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide;3-(6-amino-5-ethyl-3-pyridinyl)-2-oxopropanoic acid;2,2-difluoro-N,N-dimethyl-2-[5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazol-2-yl]ethanamine has a molecular weight of 1078.32 g/mol, XLogP of 8.86, 14 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-2-[2-[2-(dimethylamino)-1,1-difluoroethyl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide;3-(6-amino-5-ethyl-3-pyridinyl)-2-oxopropanoic acid;2,2-difluoro-N,N-dimethyl-2-[5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazol-2-yl]ethanamine is sourced from PubChem (CID 164967367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).