Tert-butyl 2-[5-[[2-[(2R,5R)-2-(1,3-benzothiazol-5-yl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-cyclopropyl-2-pyridinyl]acetate

C₂₉H₃₂F₂N₄O₄S — CID 165099926

About Tert-butyl 2-[5-[[2-[(2R,5R)-2-(1,3-benzothiazol-5-yl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-cyclopropyl-2-pyridinyl]acetate

Tert-butyl 2-[5-[[2-[(2R,5R)-2-(1,3-benzothiazol-5-yl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-cyclopropyl-2-pyridinyl]acetate (PubChem CID 165099926) has the molecular formula C₂₉H₃₂F₂N₄O₄S and a molecular weight of 570.66 g/mol. Its IUPAC name is tert-butyl 2-[5-[[2-[(2R,5R)-2-(1,3-benzothiazol-5-yl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-cyclopropyl-2-pyridinyl]acetate.

Molecular Properties

• Compound Name: Tert-butyl 2-[5-[[2-[(2R,5R)-2-(1,3-benzothiazol-5-yl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-cyclopropyl-2-pyridinyl]acetate
• PubChem CID: 165099926
• Molecular Formula: C₂₉H₃₂F₂N₄O₄S
• Molecular Weight: 570.66 g/mol
• Exact Mass: 570.21
• IUPAC Name: tert-butyl 2-[5-[[2-[(2R,5R)-2-(1,3-benzothiazol-5-yl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-cyclopropyl-2-pyridinyl]acetate
• SMILES: C[C@@H]1CN(C(=O)C(=O)Nc2cnc(CC(=O)OC(C)(C)C)c(C3CC3)c2)[C@@H](c2ccc3scnc3c2)CC1(F)F
• InChI: InChI=1S/C29H32F2N4O4S/c1-16-14-35(23(12-29(16,30)31)18-7-8-24-22(9-18)33-15-40-24)27(38)26(37)34-19-10-20(17-5-6-17)21(32-13-19)11-25(36)39-28(2,3)4/h7-10,13,15-17,23H,5-6,11-12,14H2,1-4H3,(H,34,37)/t16-,23-/m1/s1
• InChIKey: KYNXWNBSOMDIPB-WAIKUNEKSA-N
• XLogP: 5.64
• TPSA: 101.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.66
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
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 Tert-butyl 2-[5-[[2-[(2R,5R)-2-(1,3-benzothiazol-5-yl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-cyclopropyl-2-pyridinyl]acetate?

The IUPAC name of Tert-butyl 2-[5-[[2-[(2R,5R)-2-(1,3-benzothiazol-5-yl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-cyclopropyl-2-pyridinyl]acetate (CID 165099926) is tert-butyl 2-[5-[[2-[(2R,5R)-2-(1,3-benzothiazol-5-yl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-cyclopropyl-2-pyridinyl]acetate.

What is the SMILES notation for Tert-butyl 2-[5-[[2-[(2R,5R)-2-(1,3-benzothiazol-5-yl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-cyclopropyl-2-pyridinyl]acetate?

The canonical SMILES for Tert-butyl 2-[5-[[2-[(2R,5R)-2-(1,3-benzothiazol-5-yl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-cyclopropyl-2-pyridinyl]acetate is C[C@@H]1CN(C(=O)C(=O)Nc2cnc(CC(=O)OC(C)(C)C)c(C3CC3)c2)[C@@H](c2ccc3scnc3c2)CC1(F)F.

What is the InChIKey of Tert-butyl 2-[5-[[2-[(2R,5R)-2-(1,3-benzothiazol-5-yl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-cyclopropyl-2-pyridinyl]acetate?

The InChIKey is KYNXWNBSOMDIPB-WAIKUNEKSA-N. The full InChI is InChI=1S/C29H32F2N4O4S/c1-16-14-35(23(12-29(16,30)31)18-7-8-24-22(9-18)33-15-40-24)27(38)26(37)34-19-10-20(17-5-6-17)21(32-13-19)11-25(36)39-28(2,3)4/h7-10,13,15-17,23H,5-6,11-12,14H2,1-4H3,(H,34,37)/t16-,23-/m1/s1.

What are the key properties of Tert-butyl 2-[5-[[2-[(2R,5R)-2-(1,3-benzothiazol-5-yl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-cyclopropyl-2-pyridinyl]acetate?

Tert-butyl 2-[5-[[2-[(2R,5R)-2-(1,3-benzothiazol-5-yl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-cyclopropyl-2-pyridinyl]acetate has a molecular weight of 570.66 g/mol, XLogP of 5.64, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl 2-[5-[[2-[(2R,5R)-2-(1,3-benzothiazol-5-yl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-cyclopropyl-2-pyridinyl]acetate is sourced from PubChem (CID 165099926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 165099926 — identifiers, structure, computed properties (public domain)

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