N-[8-[[3-[(5-fluoro-2-pyridinyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methylsulfanyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-(oxetan-3-yl)-1,2-oxazole-3-carboxamide

C26H32FN5O3S — CID 177148495

About N-[8-[[3-[(5-fluoro-2-pyridinyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methylsulfanyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-(oxetan-3-yl)-1,2-oxazole-3-carboxamide

N-[8-[[3-[(5-fluoro-2-pyridinyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methylsulfanyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-(oxetan-3-yl)-1,2-oxazole-3-carboxamide (PubChem CID 177148495) has the molecular formula C26H32FN5O3S and a molecular weight of 513.64 g/mol. Its IUPAC name is N-[8-[[3-[(5-fluoro-2-pyridinyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methylsulfanyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-(oxetan-3-yl)-1,2-oxazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[8-[[3-[(5-fluoro-2-pyridinyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methylsulfanyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-(oxetan-3-yl)-1,2-oxazole-3-carboxamide
• PubChem CID: 177148495
• Molecular Formula: C26H32FN5O3S
• Molecular Weight: 513.64 g/mol
• Exact Mass: 513.22
• IUPAC Name: N-[8-[[3-[(5-fluoro-2-pyridinyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methylsulfanyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-(oxetan-3-yl)-1,2-oxazole-3-carboxamide
• SMILES: O=C(NC1CC2CCC(C1)N2SCC1C2CN(Cc3ccc(F)cn3)CC12)c1cc(C2COC2)on1
• InChI: InChI=1S/C26H32FN5O3S/c27-16-1-2-17(28-8-16)9-31-10-21-22(11-31)23(21)14-36-32-19-3-4-20(32)6-18(5-19)29-26(33)24-7-25(35-30-24)15-12-34-13-15/h1-2,7-8,15,18-23H,3-6,9-14H2,(H,29,33)
• InChIKey: IKTLSXCQILKUPY-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 83.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.64
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[8-[[3-[(5-fluoro-2-pyridinyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methylsulfanyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-(oxetan-3-yl)-1,2-oxazole-3-carboxamide?

The IUPAC name of N-[8-[[3-[(5-fluoro-2-pyridinyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methylsulfanyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-(oxetan-3-yl)-1,2-oxazole-3-carboxamide (CID 177148495) is N-[8-[[3-[(5-fluoro-2-pyridinyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methylsulfanyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-(oxetan-3-yl)-1,2-oxazole-3-carboxamide.

What is the SMILES notation for N-[8-[[3-[(5-fluoro-2-pyridinyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methylsulfanyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-(oxetan-3-yl)-1,2-oxazole-3-carboxamide?

The canonical SMILES for N-[8-[[3-[(5-fluoro-2-pyridinyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methylsulfanyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-(oxetan-3-yl)-1,2-oxazole-3-carboxamide is O=C(NC1CC2CCC(C1)N2SCC1C2CN(Cc3ccc(F)cn3)CC12)c1cc(C2COC2)on1.

What is the InChIKey of N-[8-[[3-[(5-fluoro-2-pyridinyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methylsulfanyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-(oxetan-3-yl)-1,2-oxazole-3-carboxamide?

The InChIKey is IKTLSXCQILKUPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN5O3S/c27-16-1-2-17(28-8-16)9-31-10-21-22(11-31)23(21)14-36-32-19-3-4-20(32)6-18(5-19)29-26(33)24-7-25(35-30-24)15-12-34-13-15/h1-2,7-8,15,18-23H,3-6,9-14H2,(H,29,33).

What are the key properties of N-[8-[[3-[(5-fluoro-2-pyridinyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methylsulfanyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-(oxetan-3-yl)-1,2-oxazole-3-carboxamide?

N-[8-[[3-[(5-fluoro-2-pyridinyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methylsulfanyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-(oxetan-3-yl)-1,2-oxazole-3-carboxamide has a molecular weight of 513.64 g/mol, XLogP of 3.07, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[8-[[3-[(5-fluoro-2-pyridinyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methylsulfanyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-(oxetan-3-yl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 177148495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).