N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-2-[2-[3-[(dimethylamino)methyl]oxetan-3-yl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide

C28H36N6O3S — CID 164752440

About N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-2-[2-[3-[(dimethylamino)methyl]oxetan-3-yl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide

N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-2-[2-[3-[(dimethylamino)methyl]oxetan-3-yl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide (PubChem CID 164752440) has the molecular formula C28H36N6O3S and a molecular weight of 536.70 g/mol. Its IUPAC name is N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-2-[2-[3-[(dimethylamino)methyl]oxetan-3-yl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide.

Molecular Properties

• Compound Name: N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-2-[2-[3-[(dimethylamino)methyl]oxetan-3-yl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide
• PubChem CID: 164752440
• Molecular Formula: C28H36N6O3S
• Molecular Weight: 536.70 g/mol
• Exact Mass: 536.26
• IUPAC Name: N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-2-[2-[3-[(dimethylamino)methyl]oxetan-3-yl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide
• SMILES: CCc1cc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccc3sc(C4(CN(C)C)COC4)nc3c2)cnc1N
• InChI: InChI=1S/C28H36N6O3S/c1-5-18-10-20(12-30-24(18)29)31-25(35)26(36)34-13-17(2)6-8-22(34)19-7-9-23-21(11-19)32-27(38-23)28(14-33(3)4)15-37-16-28/h7,9-12,17,22H,5-6,8,13-16H2,1-4H3,(H2,29,30)(H,31,35)/t17-,22+/m0/s1
• InChIKey: UTIOKXXPIPAOLA-HTAPYJJXSA-N
• XLogP: 3.60
• TPSA: 113.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.70
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[3-[(dimethylamino)methyl]oxetan-3-yl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide?

The IUPAC name of N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-2-[2-[3-[(dimethylamino)methyl]oxetan-3-yl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide (CID 164752440) is N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-2-[2-[3-[(dimethylamino)methyl]oxetan-3-yl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide.

What is the SMILES notation for N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-2-[2-[3-[(dimethylamino)methyl]oxetan-3-yl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide?

The canonical SMILES for N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-2-[2-[3-[(dimethylamino)methyl]oxetan-3-yl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide is CCc1cc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccc3sc(C4(CN(C)C)COC4)nc3c2)cnc1N.

What is the InChIKey of N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-2-[2-[3-[(dimethylamino)methyl]oxetan-3-yl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide?

The InChIKey is UTIOKXXPIPAOLA-HTAPYJJXSA-N. The full InChI is InChI=1S/C28H36N6O3S/c1-5-18-10-20(12-30-24(18)29)31-25(35)26(36)34-13-17(2)6-8-22(34)19-7-9-23-21(11-19)32-27(38-23)28(14-33(3)4)15-37-16-28/h7,9-12,17,22H,5-6,8,13-16H2,1-4H3,(H2,29,30)(H,31,35)/t17-,22+/m0/s1.

What are the key properties of N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-2-[2-[3-[(dimethylamino)methyl]oxetan-3-yl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide?

N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-2-[2-[3-[(dimethylamino)methyl]oxetan-3-yl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide has a molecular weight of 536.70 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-2-[2-[3-[(dimethylamino)methyl]oxetan-3-yl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide is sourced from PubChem (CID 164752440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).