N-(6-amino-5-ethyl-3-pyridinyl)-2-(3-methylpiperidin-1-yl)-2-oxoacetamide;2-(1,5,5-trimethylpyrrolidin-3-yl)-1,3-benzothiazole

C29H40N6O2S — CID 169112984

About N-(6-amino-5-ethyl-3-pyridinyl)-2-(3-methylpiperidin-1-yl)-2-oxoacetamide;2-(1,5,5-trimethylpyrrolidin-3-yl)-1,3-benzothiazole

N-(6-amino-5-ethyl-3-pyridinyl)-2-(3-methylpiperidin-1-yl)-2-oxoacetamide;2-(1,5,5-trimethylpyrrolidin-3-yl)-1,3-benzothiazole (PubChem CID 169112984) has the molecular formula C29H40N6O2S and a molecular weight of 536.75 g/mol. Its IUPAC name is N-(6-amino-5-ethyl-3-pyridinyl)-2-(3-methylpiperidin-1-yl)-2-oxoacetamide;2-(1,5,5-trimethylpyrrolidin-3-yl)-1,3-benzothiazole.

Molecular Properties

• Compound Name: N-(6-amino-5-ethyl-3-pyridinyl)-2-(3-methylpiperidin-1-yl)-2-oxoacetamide;2-(1,5,5-trimethylpyrrolidin-3-yl)-1,3-benzothiazole
• PubChem CID: 169112984
• Molecular Formula: C29H40N6O2S
• Molecular Weight: 536.75 g/mol
• Exact Mass: 536.29
• IUPAC Name: N-(6-amino-5-ethyl-3-pyridinyl)-2-(3-methylpiperidin-1-yl)-2-oxoacetamide;2-(1,5,5-trimethylpyrrolidin-3-yl)-1,3-benzothiazole
• SMILES: CCc1cc(NC(=O)C(=O)N2CCCC(C)C2)cnc1N.CN1CC(c2nc3ccccc3s2)CC1(C)C
• InChI: InChI=1S/C15H22N4O2.C14H18N2S/c1-3-11-7-12(8-17-13(11)16)18-14(20)15(21)19-6-4-5-10(2)9-19;1-14(2)8-10(9-16(14)3)13-15-11-6-4-5-7-12(11)17-13/h7-8,10H,3-6,9H2,1-2H3,(H2,16,17)(H,18,20);4-7,10H,8-9H2,1-3H3
• InChIKey: YEFNFRBQLQVZHK-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 104.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.75
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-(3-methylpiperidin-1-yl)-2-oxoacetamide;2-(1,5,5-trimethylpyrrolidin-3-yl)-1,3-benzothiazole?

The IUPAC name of N-(6-amino-5-ethyl-3-pyridinyl)-2-(3-methylpiperidin-1-yl)-2-oxoacetamide;2-(1,5,5-trimethylpyrrolidin-3-yl)-1,3-benzothiazole (CID 169112984) is N-(6-amino-5-ethyl-3-pyridinyl)-2-(3-methylpiperidin-1-yl)-2-oxoacetamide;2-(1,5,5-trimethylpyrrolidin-3-yl)-1,3-benzothiazole.

What is the SMILES notation for N-(6-amino-5-ethyl-3-pyridinyl)-2-(3-methylpiperidin-1-yl)-2-oxoacetamide;2-(1,5,5-trimethylpyrrolidin-3-yl)-1,3-benzothiazole?

The canonical SMILES for N-(6-amino-5-ethyl-3-pyridinyl)-2-(3-methylpiperidin-1-yl)-2-oxoacetamide;2-(1,5,5-trimethylpyrrolidin-3-yl)-1,3-benzothiazole is CCc1cc(NC(=O)C(=O)N2CCCC(C)C2)cnc1N.CN1CC(c2nc3ccccc3s2)CC1(C)C.

What is the InChIKey of N-(6-amino-5-ethyl-3-pyridinyl)-2-(3-methylpiperidin-1-yl)-2-oxoacetamide;2-(1,5,5-trimethylpyrrolidin-3-yl)-1,3-benzothiazole?

The InChIKey is YEFNFRBQLQVZHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O2.C14H18N2S/c1-3-11-7-12(8-17-13(11)16)18-14(20)15(21)19-6-4-5-10(2)9-19;1-14(2)8-10(9-16(14)3)13-15-11-6-4-5-7-12(11)17-13/h7-8,10H,3-6,9H2,1-2H3,(H2,16,17)(H,18,20);4-7,10H,8-9H2,1-3H3.

What are the key properties of N-(6-amino-5-ethyl-3-pyridinyl)-2-(3-methylpiperidin-1-yl)-2-oxoacetamide;2-(1,5,5-trimethylpyrrolidin-3-yl)-1,3-benzothiazole?

N-(6-amino-5-ethyl-3-pyridinyl)-2-(3-methylpiperidin-1-yl)-2-oxoacetamide;2-(1,5,5-trimethylpyrrolidin-3-yl)-1,3-benzothiazole has a molecular weight of 536.75 g/mol, XLogP of 4.92, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-amino-5-ethyl-3-pyridinyl)-2-(3-methylpiperidin-1-yl)-2-oxoacetamide;2-(1,5,5-trimethylpyrrolidin-3-yl)-1,3-benzothiazole is sourced from PubChem (CID 169112984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).