N-(5,6-dimethyl-3-pyridinyl)-2-[5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide

C28H35N5O2S — CID 164961807

About N-(5,6-dimethyl-3-pyridinyl)-2-[5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide

N-(5,6-dimethyl-3-pyridinyl)-2-[5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide (PubChem CID 164961807) has the molecular formula C28H35N5O2S and a molecular weight of 505.69 g/mol. Its IUPAC name is N-(5,6-dimethyl-3-pyridinyl)-2-[5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide.

Molecular Properties

• Compound Name: N-(5,6-dimethyl-3-pyridinyl)-2-[5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide
• PubChem CID: 164961807
• Molecular Formula: C28H35N5O2S
• Molecular Weight: 505.69 g/mol
• Exact Mass: 505.25
• IUPAC Name: N-(5,6-dimethyl-3-pyridinyl)-2-[5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide
• SMILES: Cc1cc(NC(=O)C(=O)N2CC(C)CCC2c2ccc3sc(C4CCN(C)CC4)nc3c2)cnc1C
• InChI: InChI=1S/C28H35N5O2S/c1-17-5-7-24(33(16-17)28(35)26(34)30-22-13-18(2)19(3)29-15-22)21-6-8-25-23(14-21)31-27(36-25)20-9-11-32(4)12-10-20/h6,8,13-15,17,20,24H,5,7,9-12,16H2,1-4H3,(H,30,34)
• InChIKey: HFPBHBQRFZAYQC-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 78.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.69
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(5,6-dimethyl-3-pyridinyl)-2-[5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide?

The IUPAC name of N-(5,6-dimethyl-3-pyridinyl)-2-[5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide (CID 164961807) is N-(5,6-dimethyl-3-pyridinyl)-2-[5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide.

What is the SMILES notation for N-(5,6-dimethyl-3-pyridinyl)-2-[5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide?

The canonical SMILES for N-(5,6-dimethyl-3-pyridinyl)-2-[5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide is Cc1cc(NC(=O)C(=O)N2CC(C)CCC2c2ccc3sc(C4CCN(C)CC4)nc3c2)cnc1C.

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

The InChIKey is HFPBHBQRFZAYQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O2S/c1-17-5-7-24(33(16-17)28(35)26(34)30-22-13-18(2)19(3)29-15-22)21-6-8-25-23(14-21)31-27(36-25)20-9-11-32(4)12-10-20/h6,8,13-15,17,20,24H,5,7,9-12,16H2,1-4H3,(H,30,34).

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

N-(5,6-dimethyl-3-pyridinyl)-2-[5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide has a molecular weight of 505.69 g/mol, XLogP of 5.06, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5,6-dimethyl-3-pyridinyl)-2-[5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide is sourced from PubChem (CID 164961807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).