N-(6-amino-5-methyl-3-pyridinyl)-2-[(2R,5S)-2-[2-[1-(2,2-difluoroethyl)piperidin-4-yl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide

C28H34F2N6O2S — CID 164752814

About N-(6-amino-5-methyl-3-pyridinyl)-2-[(2R,5S)-2-[2-[1-(2,2-difluoroethyl)piperidin-4-yl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide

N-(6-amino-5-methyl-3-pyridinyl)-2-[(2R,5S)-2-[2-[1-(2,2-difluoroethyl)piperidin-4-yl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide (PubChem CID 164752814) has the molecular formula C28H34F2N6O2S and a molecular weight of 556.68 g/mol. Its IUPAC name is N-(6-amino-5-methyl-3-pyridinyl)-2-[(2R,5S)-2-[2-[1-(2,2-difluoroethyl)piperidin-4-yl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide.

Molecular Properties

• Compound Name: N-(6-amino-5-methyl-3-pyridinyl)-2-[(2R,5S)-2-[2-[1-(2,2-difluoroethyl)piperidin-4-yl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide
• PubChem CID: 164752814
• Molecular Formula: C28H34F2N6O2S
• Molecular Weight: 556.68 g/mol
• Exact Mass: 556.24
• IUPAC Name: N-(6-amino-5-methyl-3-pyridinyl)-2-[(2R,5S)-2-[2-[1-(2,2-difluoroethyl)piperidin-4-yl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide
• SMILES: Cc1cc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccc3sc(C4CCN(CC(F)F)CC4)nc3c2)cnc1N
• InChI: InChI=1S/C28H34F2N6O2S/c1-16-3-5-22(36(14-16)28(38)26(37)33-20-11-17(2)25(31)32-13-20)19-4-6-23-21(12-19)34-27(39-23)18-7-9-35(10-8-18)15-24(29)30/h4,6,11-13,16,18,22,24H,3,5,7-10,14-15H2,1-2H3,(H2,31,32)(H,33,37)/t16-,22+/m0/s1
• InChIKey: WVMHPXGQJAOUGT-KSFYIVLOSA-N
• XLogP: 4.96
• TPSA: 104.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.68
LogP ≤ 5	4.96
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 N-(6-amino-5-methyl-3-pyridinyl)-2-[(2R,5S)-2-[2-[1-(2,2-difluoroethyl)piperidin-4-yl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide?

The IUPAC name of N-(6-amino-5-methyl-3-pyridinyl)-2-[(2R,5S)-2-[2-[1-(2,2-difluoroethyl)piperidin-4-yl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide (CID 164752814) is N-(6-amino-5-methyl-3-pyridinyl)-2-[(2R,5S)-2-[2-[1-(2,2-difluoroethyl)piperidin-4-yl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide.

What is the SMILES notation for N-(6-amino-5-methyl-3-pyridinyl)-2-[(2R,5S)-2-[2-[1-(2,2-difluoroethyl)piperidin-4-yl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide?

The canonical SMILES for N-(6-amino-5-methyl-3-pyridinyl)-2-[(2R,5S)-2-[2-[1-(2,2-difluoroethyl)piperidin-4-yl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide is Cc1cc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccc3sc(C4CCN(CC(F)F)CC4)nc3c2)cnc1N.

What is the InChIKey of N-(6-amino-5-methyl-3-pyridinyl)-2-[(2R,5S)-2-[2-[1-(2,2-difluoroethyl)piperidin-4-yl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide?

The InChIKey is WVMHPXGQJAOUGT-KSFYIVLOSA-N. The full InChI is InChI=1S/C28H34F2N6O2S/c1-16-3-5-22(36(14-16)28(38)26(37)33-20-11-17(2)25(31)32-13-20)19-4-6-23-21(12-19)34-27(39-23)18-7-9-35(10-8-18)15-24(29)30/h4,6,11-13,16,18,22,24H,3,5,7-10,14-15H2,1-2H3,(H2,31,32)(H,33,37)/t16-,22+/m0/s1.

What are the key properties of N-(6-amino-5-methyl-3-pyridinyl)-2-[(2R,5S)-2-[2-[1-(2,2-difluoroethyl)piperidin-4-yl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide?

N-(6-amino-5-methyl-3-pyridinyl)-2-[(2R,5S)-2-[2-[1-(2,2-difluoroethyl)piperidin-4-yl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide has a molecular weight of 556.68 g/mol, XLogP of 4.96, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-amino-5-methyl-3-pyridinyl)-2-[(2R,5S)-2-[2-[1-(2,2-difluoroethyl)piperidin-4-yl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide is sourced from PubChem (CID 164752814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).