2-fluoro-5-[[2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide

C27H31FN6O3S — CID 169112511

About 2-fluoro-5-[[2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide

2-fluoro-5-[[2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide (PubChem CID 169112511) has the molecular formula C27H31FN6O3S and a molecular weight of 538.65 g/mol. Its IUPAC name is 2-fluoro-5-[[2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-fluoro-5-[[2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
• PubChem CID: 169112511
• Molecular Formula: C27H31FN6O3S
• Molecular Weight: 538.65 g/mol
• Exact Mass: 538.22
• IUPAC Name: 2-fluoro-5-[[2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
• SMILES: C[C@H]1CC[C@H](c2ccc3sc(C4CCN(C)CC4)nc3c2)N(C(=O)C(=O)Nc2cnc(F)c(C(N)=O)c2)C1
• InChI: InChI=1S/C27H31FN6O3S/c1-15-3-5-21(17-4-6-22-20(11-17)32-26(38-22)16-7-9-33(2)10-8-16)34(14-15)27(37)25(36)31-18-12-19(24(29)35)23(28)30-13-18/h4,6,11-13,15-16,21H,3,5,7-10,14H2,1-2H3,(H2,29,35)(H,31,36)/t15-,21+/m0/s1
• InChIKey: QHLQAOCRGRIRMT-YCRPNKLZSA-N
• XLogP: 3.68
• TPSA: 121.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.65
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[[2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide?

The IUPAC name of 2-fluoro-5-[[2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide (CID 169112511) is 2-fluoro-5-[[2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide.

What is the SMILES notation for 2-fluoro-5-[[2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide?

The canonical SMILES for 2-fluoro-5-[[2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide is C[C@H]1CC[C@H](c2ccc3sc(C4CCN(C)CC4)nc3c2)N(C(=O)C(=O)Nc2cnc(F)c(C(N)=O)c2)C1.

What is the InChIKey of 2-fluoro-5-[[2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide?

The InChIKey is QHLQAOCRGRIRMT-YCRPNKLZSA-N. The full InChI is InChI=1S/C27H31FN6O3S/c1-15-3-5-21(17-4-6-22-20(11-17)32-26(38-22)16-7-9-33(2)10-8-16)34(14-15)27(37)25(36)31-18-12-19(24(29)35)23(28)30-13-18/h4,6,11-13,15-16,21H,3,5,7-10,14H2,1-2H3,(H2,29,35)(H,31,36)/t15-,21+/m0/s1.

What are the key properties of 2-fluoro-5-[[2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide?

2-fluoro-5-[[2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide has a molecular weight of 538.65 g/mol, XLogP of 3.68, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-5-[[2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 169112511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).