2-[(2R,5S)-5-methyl-2-[2-[(2S)-1-pyrrolidin-1-ylpropan-2-yl]-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxo-N-(3-oxo-[1,2]oxazolo[5,4-b]pyridin-5-yl)acetamide

C28H32N6O4S — CID 169112752

About 2-[(2R,5S)-5-methyl-2-[2-[(2S)-1-pyrrolidin-1-ylpropan-2-yl]-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxo-N-(3-oxo-[1,2]oxazolo[5,4-b]pyridin-5-yl)acetamide

2-[(2R,5S)-5-methyl-2-[2-[(2S)-1-pyrrolidin-1-ylpropan-2-yl]-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxo-N-(3-oxo-[1,2]oxazolo[5,4-b]pyridin-5-yl)acetamide (PubChem CID 169112752) has the molecular formula C28H32N6O4S and a molecular weight of 548.67 g/mol. Its IUPAC name is 2-[(2R,5S)-5-methyl-2-[2-[(2S)-1-pyrrolidin-1-ylpropan-2-yl]-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxo-N-(3-oxo-[1,2]oxazolo[5,4-b]pyridin-5-yl)acetamide.

Molecular Properties

• Compound Name: 2-[(2R,5S)-5-methyl-2-[2-[(2S)-1-pyrrolidin-1-ylpropan-2-yl]-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxo-N-(3-oxo-[1,2]oxazolo[5,4-b]pyridin-5-yl)acetamide
• PubChem CID: 169112752
• Molecular Formula: C28H32N6O4S
• Molecular Weight: 548.67 g/mol
• Exact Mass: 548.22
• IUPAC Name: 2-[(2R,5S)-5-methyl-2-[2-[(2S)-1-pyrrolidin-1-ylpropan-2-yl]-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxo-N-(3-oxo-[1,2]oxazolo[5,4-b]pyridin-5-yl)acetamide
• SMILES: C[C@H]1CC[C@H](c2ccc3sc([C@@H](C)CN4CCCC4)nc3c2)N(C(=O)C(=O)Nc2cnc3o[nH]c(=O)c3c2)C1
• InChI: InChI=1S/C28H32N6O4S/c1-16-5-7-22(18-6-8-23-21(11-18)31-27(39-23)17(2)15-33-9-3-4-10-33)34(14-16)28(37)25(36)30-19-12-20-24(35)32-38-26(20)29-13-19/h6,8,11-13,16-17,22H,3-5,7,9-10,14-15H2,1-2H3,(H,30,36)(H,32,35)/t16-,17-,22+/m0/s1
• InChIKey: IYABTBJZCPFMBB-PNLZDCPESA-N
• XLogP: 4.26
• TPSA: 124.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.67
LogP ≤ 5	4.26
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 2-[(2R,5S)-5-methyl-2-[2-[(2S)-1-pyrrolidin-1-ylpropan-2-yl]-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxo-N-(3-oxo-[1,2]oxazolo[5,4-b]pyridin-5-yl)acetamide?

The IUPAC name of 2-[(2R,5S)-5-methyl-2-[2-[(2S)-1-pyrrolidin-1-ylpropan-2-yl]-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxo-N-(3-oxo-[1,2]oxazolo[5,4-b]pyridin-5-yl)acetamide (CID 169112752) is 2-[(2R,5S)-5-methyl-2-[2-[(2S)-1-pyrrolidin-1-ylpropan-2-yl]-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxo-N-(3-oxo-[1,2]oxazolo[5,4-b]pyridin-5-yl)acetamide.

What is the SMILES notation for 2-[(2R,5S)-5-methyl-2-[2-[(2S)-1-pyrrolidin-1-ylpropan-2-yl]-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxo-N-(3-oxo-[1,2]oxazolo[5,4-b]pyridin-5-yl)acetamide?

The canonical SMILES for 2-[(2R,5S)-5-methyl-2-[2-[(2S)-1-pyrrolidin-1-ylpropan-2-yl]-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxo-N-(3-oxo-[1,2]oxazolo[5,4-b]pyridin-5-yl)acetamide is C[C@H]1CC[C@H](c2ccc3sc([C@@H](C)CN4CCCC4)nc3c2)N(C(=O)C(=O)Nc2cnc3o[nH]c(=O)c3c2)C1.

What is the InChIKey of 2-[(2R,5S)-5-methyl-2-[2-[(2S)-1-pyrrolidin-1-ylpropan-2-yl]-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxo-N-(3-oxo-[1,2]oxazolo[5,4-b]pyridin-5-yl)acetamide?

The InChIKey is IYABTBJZCPFMBB-PNLZDCPESA-N. The full InChI is InChI=1S/C28H32N6O4S/c1-16-5-7-22(18-6-8-23-21(11-18)31-27(39-23)17(2)15-33-9-3-4-10-33)34(14-16)28(37)25(36)30-19-12-20-24(35)32-38-26(20)29-13-19/h6,8,11-13,16-17,22H,3-5,7,9-10,14-15H2,1-2H3,(H,30,36)(H,32,35)/t16-,17-,22+/m0/s1.

What are the key properties of 2-[(2R,5S)-5-methyl-2-[2-[(2S)-1-pyrrolidin-1-ylpropan-2-yl]-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxo-N-(3-oxo-[1,2]oxazolo[5,4-b]pyridin-5-yl)acetamide?

2-[(2R,5S)-5-methyl-2-[2-[(2S)-1-pyrrolidin-1-ylpropan-2-yl]-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxo-N-(3-oxo-[1,2]oxazolo[5,4-b]pyridin-5-yl)acetamide has a molecular weight of 548.67 g/mol, XLogP of 4.26, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,5S)-5-methyl-2-[2-[(2S)-1-pyrrolidin-1-ylpropan-2-yl]-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxo-N-(3-oxo-[1,2]oxazolo[5,4-b]pyridin-5-yl)acetamide is sourced from PubChem (CID 169112752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).