N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(2S,5S)-2-(1,3-benzothiazol-5-yl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetamide

C23H23F2N5O2S — CID 164750876

About N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(2S,5S)-2-(1,3-benzothiazol-5-yl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetamide

N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(2S,5S)-2-(1,3-benzothiazol-5-yl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetamide (PubChem CID 164750876) has the molecular formula C23H23F2N5O2S and a molecular weight of 471.53 g/mol. Its IUPAC name is N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(2S,5S)-2-(1,3-benzothiazol-5-yl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetamide.

Molecular Properties

• Compound Name: N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(2S,5S)-2-(1,3-benzothiazol-5-yl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetamide
• PubChem CID: 164750876
• Molecular Formula: C23H23F2N5O2S
• Molecular Weight: 471.53 g/mol
• Exact Mass: 471.15
• IUPAC Name: N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(2S,5S)-2-(1,3-benzothiazol-5-yl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetamide
• SMILES: C[C@H]1CN(C(=O)C(=O)Nc2cnc(N)c(C3CC3)c2)[C@H](c2ccc3scnc3c2)CC1(F)F
• InChI: InChI=1S/C23H23F2N5O2S/c1-12-10-30(18(8-23(12,24)25)14-4-5-19-17(6-14)28-11-33-19)22(32)21(31)29-15-7-16(13-2-3-13)20(26)27-9-15/h4-7,9,11-13,18H,2-3,8,10H2,1H3,(H2,26,27)(H,29,31)/t12-,18-/m0/s1
• InChIKey: FDTNARLRWLNVGN-SGTLLEGYSA-N
• XLogP: 4.33
• TPSA: 101.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.53
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-cyclopropyl-3-pyridinyl)-2-[(2S,5S)-2-(1,3-benzothiazol-5-yl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetamide?

The IUPAC name of N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(2S,5S)-2-(1,3-benzothiazol-5-yl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetamide (CID 164750876) is N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(2S,5S)-2-(1,3-benzothiazol-5-yl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetamide.

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

The canonical SMILES for N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(2S,5S)-2-(1,3-benzothiazol-5-yl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetamide is C[C@H]1CN(C(=O)C(=O)Nc2cnc(N)c(C3CC3)c2)[C@H](c2ccc3scnc3c2)CC1(F)F.

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

The InChIKey is FDTNARLRWLNVGN-SGTLLEGYSA-N. The full InChI is InChI=1S/C23H23F2N5O2S/c1-12-10-30(18(8-23(12,24)25)14-4-5-19-17(6-14)28-11-33-19)22(32)21(31)29-15-7-16(13-2-3-13)20(26)27-9-15/h4-7,9,11-13,18H,2-3,8,10H2,1H3,(H2,26,27)(H,29,31)/t12-,18-/m0/s1.

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

N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(2S,5S)-2-(1,3-benzothiazol-5-yl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetamide has a molecular weight of 471.53 g/mol, XLogP of 4.33, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(2S,5S)-2-(1,3-benzothiazol-5-yl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetamide is sourced from PubChem (CID 164750876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).