2-methoxy-5-[[2-oxo-2-[(2S)-2-[2-(trifluoromethyl)-1,3-benzothiazol-5-yl]piperidin-1-yl]acetyl]amino]pyridine-3-carboxamide

C22H20F3N5O4S — CID 167033110

About 2-methoxy-5-[[2-oxo-2-[(2S)-2-[2-(trifluoromethyl)-1,3-benzothiazol-5-yl]piperidin-1-yl]acetyl]amino]pyridine-3-carboxamide

2-methoxy-5-[[2-oxo-2-[(2S)-2-[2-(trifluoromethyl)-1,3-benzothiazol-5-yl]piperidin-1-yl]acetyl]amino]pyridine-3-carboxamide (PubChem CID 167033110) has the molecular formula C22H20F3N5O4S and a molecular weight of 507.49 g/mol. Its IUPAC name is 2-methoxy-5-[[2-oxo-2-[(2S)-2-[2-(trifluoromethyl)-1,3-benzothiazol-5-yl]piperidin-1-yl]acetyl]amino]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-methoxy-5-[[2-oxo-2-[(2S)-2-[2-(trifluoromethyl)-1,3-benzothiazol-5-yl]piperidin-1-yl]acetyl]amino]pyridine-3-carboxamide
• PubChem CID: 167033110
• Molecular Formula: C22H20F3N5O4S
• Molecular Weight: 507.49 g/mol
• Exact Mass: 507.12
• IUPAC Name: 2-methoxy-5-[[2-oxo-2-[(2S)-2-[2-(trifluoromethyl)-1,3-benzothiazol-5-yl]piperidin-1-yl]acetyl]amino]pyridine-3-carboxamide
• SMILES: COc1ncc(NC(=O)C(=O)N2CCCC[C@H]2c2ccc3sc(C(F)(F)F)nc3c2)cc1C(N)=O
• InChI: InChI=1S/C22H20F3N5O4S/c1-34-19-13(17(26)31)9-12(10-27-19)28-18(32)20(33)30-7-3-2-4-15(30)11-5-6-16-14(8-11)29-21(35-16)22(23,24)25/h5-6,8-10,15H,2-4,7H2,1H3,(H2,26,31)(H,28,32)/t15-/m0/s1
• InChIKey: KMLFBLOORFPWHV-HNNXBMFYSA-N
• XLogP: 3.51
• TPSA: 127.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.49
LogP ≤ 5	3.51
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 2-methoxy-5-[[2-oxo-2-[(2S)-2-[2-(trifluoromethyl)-1,3-benzothiazol-5-yl]piperidin-1-yl]acetyl]amino]pyridine-3-carboxamide?

The IUPAC name of 2-methoxy-5-[[2-oxo-2-[(2S)-2-[2-(trifluoromethyl)-1,3-benzothiazol-5-yl]piperidin-1-yl]acetyl]amino]pyridine-3-carboxamide (CID 167033110) is 2-methoxy-5-[[2-oxo-2-[(2S)-2-[2-(trifluoromethyl)-1,3-benzothiazol-5-yl]piperidin-1-yl]acetyl]amino]pyridine-3-carboxamide.

What is the SMILES notation for 2-methoxy-5-[[2-oxo-2-[(2S)-2-[2-(trifluoromethyl)-1,3-benzothiazol-5-yl]piperidin-1-yl]acetyl]amino]pyridine-3-carboxamide?

The canonical SMILES for 2-methoxy-5-[[2-oxo-2-[(2S)-2-[2-(trifluoromethyl)-1,3-benzothiazol-5-yl]piperidin-1-yl]acetyl]amino]pyridine-3-carboxamide is COc1ncc(NC(=O)C(=O)N2CCCC[C@H]2c2ccc3sc(C(F)(F)F)nc3c2)cc1C(N)=O.

What is the InChIKey of 2-methoxy-5-[[2-oxo-2-[(2S)-2-[2-(trifluoromethyl)-1,3-benzothiazol-5-yl]piperidin-1-yl]acetyl]amino]pyridine-3-carboxamide?

The InChIKey is KMLFBLOORFPWHV-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H20F3N5O4S/c1-34-19-13(17(26)31)9-12(10-27-19)28-18(32)20(33)30-7-3-2-4-15(30)11-5-6-16-14(8-11)29-21(35-16)22(23,24)25/h5-6,8-10,15H,2-4,7H2,1H3,(H2,26,31)(H,28,32)/t15-/m0/s1.

What are the key properties of 2-methoxy-5-[[2-oxo-2-[(2S)-2-[2-(trifluoromethyl)-1,3-benzothiazol-5-yl]piperidin-1-yl]acetyl]amino]pyridine-3-carboxamide?

2-methoxy-5-[[2-oxo-2-[(2S)-2-[2-(trifluoromethyl)-1,3-benzothiazol-5-yl]piperidin-1-yl]acetyl]amino]pyridine-3-carboxamide has a molecular weight of 507.49 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxy-5-[[2-oxo-2-[(2S)-2-[2-(trifluoromethyl)-1,3-benzothiazol-5-yl]piperidin-1-yl]acetyl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 167033110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).