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

C28H31F3N6O4S — CID 164751269

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

5-[[2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]-2-(trifluoromethoxy)pyridine-3-carboxamide (PubChem CID 164751269) has the molecular formula C28H31F3N6O4S and a molecular weight of 604.66 g/mol. Its IUPAC name is 5-[[2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]-2-(trifluoromethoxy)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[[2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]-2-(trifluoromethoxy)pyridine-3-carboxamide
• PubChem CID: 164751269
• Molecular Formula: C28H31F3N6O4S
• Molecular Weight: 604.66 g/mol
• Exact Mass: 604.21
• IUPAC Name: 5-[[2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]-2-(trifluoromethoxy)pyridine-3-carboxamide
• SMILES: C[C@H]1CC[C@H](c2ccc3sc(C4CCN(C)CC4)nc3c2)N(C(=O)C(=O)Nc2cnc(OC(F)(F)F)c(C(N)=O)c2)C1
• InChI: InChI=1S/C28H31F3N6O4S/c1-15-3-5-21(17-4-6-22-20(11-17)35-26(42-22)16-7-9-36(2)10-8-16)37(14-15)27(40)24(39)34-18-12-19(23(32)38)25(33-13-18)41-28(29,30)31/h4,6,11-13,15-16,21H,3,5,7-10,14H2,1-2H3,(H2,32,38)(H,34,39)/t15-,21+/m0/s1
• InChIKey: QUFJPZYDIPLVGF-YCRPNKLZSA-N
• XLogP: 4.44
• TPSA: 130.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.66
LogP ≤ 5	4.44
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 5-[[2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]-2-(trifluoromethoxy)pyridine-3-carboxamide?

The IUPAC name of 5-[[2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]-2-(trifluoromethoxy)pyridine-3-carboxamide (CID 164751269) is 5-[[2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]-2-(trifluoromethoxy)pyridine-3-carboxamide.

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

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

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

The InChIKey is QUFJPZYDIPLVGF-YCRPNKLZSA-N. The full InChI is InChI=1S/C28H31F3N6O4S/c1-15-3-5-21(17-4-6-22-20(11-17)35-26(42-22)16-7-9-36(2)10-8-16)37(14-15)27(40)24(39)34-18-12-19(23(32)38)25(33-13-18)41-28(29,30)31/h4,6,11-13,15-16,21H,3,5,7-10,14H2,1-2H3,(H2,32,38)(H,34,39)/t15-,21+/m0/s1.

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

5-[[2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]-2-(trifluoromethoxy)pyridine-3-carboxamide has a molecular weight of 604.66 g/mol, XLogP of 4.44, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]-2-(trifluoromethoxy)pyridine-3-carboxamide is sourced from PubChem (CID 164751269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).