2-[(2R,5S)-5-methyl-2-[2-[(3R)-1-methylpiperidin-3-yl]-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide

C21H28N4O2S — CID 169113507

About 2-[(2R,5S)-5-methyl-2-[2-[(3R)-1-methylpiperidin-3-yl]-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide

2-[(2R,5S)-5-methyl-2-[2-[(3R)-1-methylpiperidin-3-yl]-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide (PubChem CID 169113507) has the molecular formula C21H28N4O2S and a molecular weight of 400.55 g/mol. Its IUPAC name is 2-[(2R,5S)-5-methyl-2-[2-[(3R)-1-methylpiperidin-3-yl]-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide.

Molecular Properties

• Compound Name: 2-[(2R,5S)-5-methyl-2-[2-[(3R)-1-methylpiperidin-3-yl]-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide
• PubChem CID: 169113507
• Molecular Formula: C21H28N4O2S
• Molecular Weight: 400.55 g/mol
• Exact Mass: 400.19
• IUPAC Name: 2-[(2R,5S)-5-methyl-2-[2-[(3R)-1-methylpiperidin-3-yl]-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide
• SMILES: C[C@H]1CC[C@H](c2ccc3sc([C@@H]4CCCN(C)C4)nc3c2)N(C(=O)C(N)=O)C1
• InChI: InChI=1S/C21H28N4O2S/c1-13-5-7-17(25(11-13)21(27)19(22)26)14-6-8-18-16(10-14)23-20(28-18)15-4-3-9-24(2)12-15/h6,8,10,13,15,17H,3-5,7,9,11-12H2,1-2H3,(H2,22,26)/t13-,15+,17+/m0/s1
• InChIKey: PEKWDMKUZDBWGH-YSVLISHTSA-N
• XLogP: 2.89
• TPSA: 79.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.55
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,5S)-5-methyl-2-[2-[(3R)-1-methylpiperidin-3-yl]-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide?

The IUPAC name of 2-[(2R,5S)-5-methyl-2-[2-[(3R)-1-methylpiperidin-3-yl]-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide (CID 169113507) is 2-[(2R,5S)-5-methyl-2-[2-[(3R)-1-methylpiperidin-3-yl]-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide.

What is the SMILES notation for 2-[(2R,5S)-5-methyl-2-[2-[(3R)-1-methylpiperidin-3-yl]-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide?

The canonical SMILES for 2-[(2R,5S)-5-methyl-2-[2-[(3R)-1-methylpiperidin-3-yl]-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide is C[C@H]1CC[C@H](c2ccc3sc([C@@H]4CCCN(C)C4)nc3c2)N(C(=O)C(N)=O)C1.

What is the InChIKey of 2-[(2R,5S)-5-methyl-2-[2-[(3R)-1-methylpiperidin-3-yl]-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide?

The InChIKey is PEKWDMKUZDBWGH-YSVLISHTSA-N. The full InChI is InChI=1S/C21H28N4O2S/c1-13-5-7-17(25(11-13)21(27)19(22)26)14-6-8-18-16(10-14)23-20(28-18)15-4-3-9-24(2)12-15/h6,8,10,13,15,17H,3-5,7,9,11-12H2,1-2H3,(H2,22,26)/t13-,15+,17+/m0/s1.

What are the key properties of 2-[(2R,5S)-5-methyl-2-[2-[(3R)-1-methylpiperidin-3-yl]-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide?

2-[(2R,5S)-5-methyl-2-[2-[(3R)-1-methylpiperidin-3-yl]-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide has a molecular weight of 400.55 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,5S)-5-methyl-2-[2-[(3R)-1-methylpiperidin-3-yl]-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide is sourced from PubChem (CID 169113507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).