(1S,4S)-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-phenyl-5-(thietan-3-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide

C24H24F2N6O2S — CID 171514052

About (1S,4S)-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-phenyl-5-(thietan-3-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide

(1S,4S)-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-phenyl-5-(thietan-3-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 171514052) has the molecular formula C24H24F2N6O2S and a molecular weight of 498.56 g/mol. Its IUPAC name is (1S,4S)-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-phenyl-5-(thietan-3-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

• Compound Name: (1S,4S)-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-phenyl-5-(thietan-3-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
• PubChem CID: 171514052
• Molecular Formula: C24H24F2N6O2S
• Molecular Weight: 498.56 g/mol
• Exact Mass: 498.16
• IUPAC Name: (1S,4S)-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-phenyl-5-(thietan-3-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
• SMILES: O=C(N(Cc1ccc(-c2nnc(C(F)F)o2)cn1)c1ccccc1)N1C[C@@H]2C[C@H]1CN2C1CSC1
• InChI: InChI=1S/C24H24F2N6O2S/c25-21(26)23-29-28-22(34-23)15-6-7-16(27-9-15)10-31(17-4-2-1-3-5-17)24(33)32-12-18-8-19(32)11-30(18)20-13-35-14-20/h1-7,9,18-21H,8,10-14H2/t18-,19-/m0/s1
• InChIKey: GFYGFKXANMWKRI-OALUTQOASA-N
• XLogP: 4.07
• TPSA: 78.60 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.56
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-phenyl-5-(thietan-3-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide?

The IUPAC name of (1S,4S)-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-phenyl-5-(thietan-3-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide (CID 171514052) is (1S,4S)-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-phenyl-5-(thietan-3-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide.

What is the SMILES notation for (1S,4S)-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-phenyl-5-(thietan-3-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide?

The canonical SMILES for (1S,4S)-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-phenyl-5-(thietan-3-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide is O=C(N(Cc1ccc(-c2nnc(C(F)F)o2)cn1)c1ccccc1)N1C[C@@H]2C[C@H]1CN2C1CSC1.

What is the InChIKey of (1S,4S)-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-phenyl-5-(thietan-3-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide?

The InChIKey is GFYGFKXANMWKRI-OALUTQOASA-N. The full InChI is InChI=1S/C24H24F2N6O2S/c25-21(26)23-29-28-22(34-23)15-6-7-16(27-9-15)10-31(17-4-2-1-3-5-17)24(33)32-12-18-8-19(32)11-30(18)20-13-35-14-20/h1-7,9,18-21H,8,10-14H2/t18-,19-/m0/s1.

What are the key properties of (1S,4S)-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-phenyl-5-(thietan-3-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide?

(1S,4S)-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-phenyl-5-(thietan-3-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 498.56 g/mol, XLogP of 4.07, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4S)-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-phenyl-5-(thietan-3-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 171514052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).