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

C23H22F3N5O4S — CID 167033686

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

2-methoxy-5-[[2-[(5S)-5-methyl-2-[2-(trifluoromethyl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide (PubChem CID 167033686) has the molecular formula C23H22F3N5O4S and a molecular weight of 521.52 g/mol. Its IUPAC name is 2-methoxy-5-[[2-[(5S)-5-methyl-2-[2-(trifluoromethyl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-methoxy-5-[[2-[(5S)-5-methyl-2-[2-(trifluoromethyl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
• PubChem CID: 167033686
• Molecular Formula: C23H22F3N5O4S
• Molecular Weight: 521.52 g/mol
• Exact Mass: 521.13
• IUPAC Name: 2-methoxy-5-[[2-[(5S)-5-methyl-2-[2-(trifluoromethyl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
• SMILES: COc1ncc(NC(=O)C(=O)N2C[C@@H](C)CCC2c2ccc3sc(C(F)(F)F)nc3c2)cc1C(N)=O
• InChI: InChI=1S/C23H22F3N5O4S/c1-11-3-5-16(12-4-6-17-15(7-12)30-22(36-17)23(24,25)26)31(10-11)21(34)19(33)29-13-8-14(18(27)32)20(35-2)28-9-13/h4,6-9,11,16H,3,5,10H2,1-2H3,(H2,27,32)(H,29,33)/t11-,16?/m0/s1
• InChIKey: QRBNKUYYCNNBNG-CHPOKUKFSA-N
• XLogP: 3.76
• TPSA: 127.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.52
LogP ≤ 5	3.76
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-[(5S)-5-methyl-2-[2-(trifluoromethyl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide?

The IUPAC name of 2-methoxy-5-[[2-[(5S)-5-methyl-2-[2-(trifluoromethyl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide (CID 167033686) is 2-methoxy-5-[[2-[(5S)-5-methyl-2-[2-(trifluoromethyl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide.

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

The canonical SMILES for 2-methoxy-5-[[2-[(5S)-5-methyl-2-[2-(trifluoromethyl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide is COc1ncc(NC(=O)C(=O)N2C[C@@H](C)CCC2c2ccc3sc(C(F)(F)F)nc3c2)cc1C(N)=O.

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

The InChIKey is QRBNKUYYCNNBNG-CHPOKUKFSA-N. The full InChI is InChI=1S/C23H22F3N5O4S/c1-11-3-5-16(12-4-6-17-15(7-12)30-22(36-17)23(24,25)26)31(10-11)21(34)19(33)29-13-8-14(18(27)32)20(35-2)28-9-13/h4,6-9,11,16H,3,5,10H2,1-2H3,(H2,27,32)(H,29,33)/t11-,16?/m0/s1.

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

2-methoxy-5-[[2-[(5S)-5-methyl-2-[2-(trifluoromethyl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide has a molecular weight of 521.52 g/mol, XLogP of 3.76, 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-[(5S)-5-methyl-2-[2-(trifluoromethyl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 167033686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).