N-[6-amino-5-(oxetan-3-yl)-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-2-oxoacetamide;2-(1,2,2-trimethylpiperidin-4-yl)-1,3-benzothiazole

C31H42N6O3S — CID 169112179

About N-[6-amino-5-(oxetan-3-yl)-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-2-oxoacetamide;2-(1,2,2-trimethylpiperidin-4-yl)-1,3-benzothiazole

N-[6-amino-5-(oxetan-3-yl)-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-2-oxoacetamide;2-(1,2,2-trimethylpiperidin-4-yl)-1,3-benzothiazole (PubChem CID 169112179) has the molecular formula C31H42N6O3S and a molecular weight of 578.78 g/mol. Its IUPAC name is N-[6-amino-5-(oxetan-3-yl)-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-2-oxoacetamide;2-(1,2,2-trimethylpiperidin-4-yl)-1,3-benzothiazole.

Molecular Properties

• Compound Name: N-[6-amino-5-(oxetan-3-yl)-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-2-oxoacetamide;2-(1,2,2-trimethylpiperidin-4-yl)-1,3-benzothiazole
• PubChem CID: 169112179
• Molecular Formula: C31H42N6O3S
• Molecular Weight: 578.78 g/mol
• Exact Mass: 578.30
• IUPAC Name: N-[6-amino-5-(oxetan-3-yl)-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-2-oxoacetamide;2-(1,2,2-trimethylpiperidin-4-yl)-1,3-benzothiazole
• SMILES: CC1CCCN(C(=O)C(=O)Nc2cnc(N)c(C3COC3)c2)C1.CN1CCC(c2nc3ccccc3s2)CC1(C)C
• InChI: InChI=1S/C16H22N4O3.C15H20N2S/c1-10-3-2-4-20(7-10)16(22)15(21)19-12-5-13(11-8-23-9-11)14(17)18-6-12;1-15(2)10-11(8-9-17(15)3)14-16-12-6-4-5-7-13(12)18-14/h5-6,10-11H,2-4,7-9H2,1H3,(H2,17,18)(H,19,21);4-7,11H,8-10H2,1-3H3
• InChIKey: RTKIHKQEQAHCBY-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 113.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.78
LogP ≤ 5	4.86
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-(oxetan-3-yl)-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-2-oxoacetamide;2-(1,2,2-trimethylpiperidin-4-yl)-1,3-benzothiazole?

The IUPAC name of N-[6-amino-5-(oxetan-3-yl)-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-2-oxoacetamide;2-(1,2,2-trimethylpiperidin-4-yl)-1,3-benzothiazole (CID 169112179) is N-[6-amino-5-(oxetan-3-yl)-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-2-oxoacetamide;2-(1,2,2-trimethylpiperidin-4-yl)-1,3-benzothiazole.

What is the SMILES notation for N-[6-amino-5-(oxetan-3-yl)-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-2-oxoacetamide;2-(1,2,2-trimethylpiperidin-4-yl)-1,3-benzothiazole?

The canonical SMILES for N-[6-amino-5-(oxetan-3-yl)-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-2-oxoacetamide;2-(1,2,2-trimethylpiperidin-4-yl)-1,3-benzothiazole is CC1CCCN(C(=O)C(=O)Nc2cnc(N)c(C3COC3)c2)C1.CN1CCC(c2nc3ccccc3s2)CC1(C)C.

What is the InChIKey of N-[6-amino-5-(oxetan-3-yl)-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-2-oxoacetamide;2-(1,2,2-trimethylpiperidin-4-yl)-1,3-benzothiazole?

The InChIKey is RTKIHKQEQAHCBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3.C15H20N2S/c1-10-3-2-4-20(7-10)16(22)15(21)19-12-5-13(11-8-23-9-11)14(17)18-6-12;1-15(2)10-11(8-9-17(15)3)14-16-12-6-4-5-7-13(12)18-14/h5-6,10-11H,2-4,7-9H2,1H3,(H2,17,18)(H,19,21);4-7,11H,8-10H2,1-3H3.

What are the key properties of N-[6-amino-5-(oxetan-3-yl)-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-2-oxoacetamide;2-(1,2,2-trimethylpiperidin-4-yl)-1,3-benzothiazole?

N-[6-amino-5-(oxetan-3-yl)-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-2-oxoacetamide;2-(1,2,2-trimethylpiperidin-4-yl)-1,3-benzothiazole has a molecular weight of 578.78 g/mol, XLogP of 4.86, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-amino-5-(oxetan-3-yl)-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-2-oxoacetamide;2-(1,2,2-trimethylpiperidin-4-yl)-1,3-benzothiazole is sourced from PubChem (CID 169112179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).