N-(6-amino-5-ethyl-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

C29H36F2N6O2S — CID 164752549

About N-(6-amino-5-ethyl-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-ethyl-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 164752549) has the molecular formula C29H36F2N6O2S and a molecular weight of 570.71 g/mol. Its IUPAC name is N-(6-amino-5-ethyl-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-ethyl-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: 164752549
• Molecular Formula: C29H36F2N6O2S
• Molecular Weight: 570.71 g/mol
• Exact Mass: 570.26
• IUPAC Name: N-(6-amino-5-ethyl-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: CCc1cc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccc3sc(C4CCN(CC(F)F)CC4)nc3c2)cnc1N
• InChI: InChI=1S/C29H36F2N6O2S/c1-3-18-12-21(14-33-26(18)32)34-27(38)29(39)37-15-17(2)4-6-23(37)20-5-7-24-22(13-20)35-28(40-24)19-8-10-36(11-9-19)16-25(30)31/h5,7,12-14,17,19,23,25H,3-4,6,8-11,15-16H2,1-2H3,(H2,32,33)(H,34,38)/t17-,23+/m0/s1
• InChIKey: GIAUZKATEFAHTQ-GAJHUEQPSA-N
• XLogP: 5.22
• TPSA: 104.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.71
LogP ≤ 5	5.22
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-ethyl-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-ethyl-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 164752549) is N-(6-amino-5-ethyl-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-ethyl-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-ethyl-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 CCc1cc(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-ethyl-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 GIAUZKATEFAHTQ-GAJHUEQPSA-N. The full InChI is InChI=1S/C29H36F2N6O2S/c1-3-18-12-21(14-33-26(18)32)34-27(38)29(39)37-15-17(2)4-6-23(37)20-5-7-24-22(13-20)35-28(40-24)19-8-10-36(11-9-19)16-25(30)31/h5,7,12-14,17,19,23,25H,3-4,6,8-11,15-16H2,1-2H3,(H2,32,33)(H,34,38)/t17-,23+/m0/s1.

What are the key properties of N-(6-amino-5-ethyl-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-ethyl-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 570.71 g/mol, XLogP of 5.22, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-amino-5-ethyl-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 164752549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).