N-(6-amino-5-ethyl-3-pyridinyl)-2-[2-[2-(1,3-dimethylpiperidin-4-yl)-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide

C29H38N6O2S — CID 164753792

About N-(6-amino-5-ethyl-3-pyridinyl)-2-[2-[2-(1,3-dimethylpiperidin-4-yl)-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide

N-(6-amino-5-ethyl-3-pyridinyl)-2-[2-[2-(1,3-dimethylpiperidin-4-yl)-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide (PubChem CID 164753792) has the molecular formula C29H38N6O2S and a molecular weight of 534.73 g/mol. Its IUPAC name is N-(6-amino-5-ethyl-3-pyridinyl)-2-[2-[2-(1,3-dimethylpiperidin-4-yl)-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide.

Molecular Properties

• Compound Name: N-(6-amino-5-ethyl-3-pyridinyl)-2-[2-[2-(1,3-dimethylpiperidin-4-yl)-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide
• PubChem CID: 164753792
• Molecular Formula: C29H38N6O2S
• Molecular Weight: 534.73 g/mol
• Exact Mass: 534.28
• IUPAC Name: N-(6-amino-5-ethyl-3-pyridinyl)-2-[2-[2-(1,3-dimethylpiperidin-4-yl)-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide
• SMILES: CCc1cc(NC(=O)C(=O)N2CC(C)CCC2c2ccc3sc(C4CCN(C)CC4C)nc3c2)cnc1N
• InChI: InChI=1S/C29H38N6O2S/c1-5-19-12-21(14-31-26(19)30)32-27(36)29(37)35-15-17(2)6-8-24(35)20-7-9-25-23(13-20)33-28(38-25)22-10-11-34(4)16-18(22)3/h7,9,12-14,17-18,22,24H,5-6,8,10-11,15-16H2,1-4H3,(H2,30,31)(H,32,36)
• InChIKey: SDOCXQUVNMPMBW-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 104.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.73
LogP ≤ 5	4.83
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-[2-[2-(1,3-dimethylpiperidin-4-yl)-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide?

The IUPAC name of N-(6-amino-5-ethyl-3-pyridinyl)-2-[2-[2-(1,3-dimethylpiperidin-4-yl)-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide (CID 164753792) is N-(6-amino-5-ethyl-3-pyridinyl)-2-[2-[2-(1,3-dimethylpiperidin-4-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-[2-[2-(1,3-dimethylpiperidin-4-yl)-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide?

The canonical SMILES for N-(6-amino-5-ethyl-3-pyridinyl)-2-[2-[2-(1,3-dimethylpiperidin-4-yl)-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide is CCc1cc(NC(=O)C(=O)N2CC(C)CCC2c2ccc3sc(C4CCN(C)CC4C)nc3c2)cnc1N.

What is the InChIKey of N-(6-amino-5-ethyl-3-pyridinyl)-2-[2-[2-(1,3-dimethylpiperidin-4-yl)-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide?

The InChIKey is SDOCXQUVNMPMBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N6O2S/c1-5-19-12-21(14-31-26(19)30)32-27(36)29(37)35-15-17(2)6-8-24(35)20-7-9-25-23(13-20)33-28(38-25)22-10-11-34(4)16-18(22)3/h7,9,12-14,17-18,22,24H,5-6,8,10-11,15-16H2,1-4H3,(H2,30,31)(H,32,36).

What are the key properties of N-(6-amino-5-ethyl-3-pyridinyl)-2-[2-[2-(1,3-dimethylpiperidin-4-yl)-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide?

N-(6-amino-5-ethyl-3-pyridinyl)-2-[2-[2-(1,3-dimethylpiperidin-4-yl)-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide has a molecular weight of 534.73 g/mol, XLogP of 4.83, 4 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-[2-[2-(1,3-dimethylpiperidin-4-yl)-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide is sourced from PubChem (CID 164753792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).