N-[(2S)-1-[4-[3-[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-fluorophenoxy]propyl]-1,4-diazepan-1-yl]-1-oxopropan-2-yl]furan-2-carboxamide

C28H36FN5O5 — CID 70031970

About N-[(2S)-1-[4-[3-[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-fluorophenoxy]propyl]-1,4-diazepan-1-yl]-1-oxopropan-2-yl]furan-2-carboxamide

N-[(2S)-1-[4-[3-[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-fluorophenoxy]propyl]-1,4-diazepan-1-yl]-1-oxopropan-2-yl]furan-2-carboxamide (PubChem CID 70031970) has the molecular formula C28H36FN5O5 and a molecular weight of 541.62 g/mol. Its IUPAC name is N-[(2S)-1-[4-[3-[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-fluorophenoxy]propyl]-1,4-diazepan-1-yl]-1-oxopropan-2-yl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[4-[3-[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-fluorophenoxy]propyl]-1,4-diazepan-1-yl]-1-oxopropan-2-yl]furan-2-carboxamide
• PubChem CID: 70031970
• Molecular Formula: C28H36FN5O5
• Molecular Weight: 541.62 g/mol
• Exact Mass: 541.27
• IUPAC Name: N-[(2S)-1-[4-[3-[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-fluorophenoxy]propyl]-1,4-diazepan-1-yl]-1-oxopropan-2-yl]furan-2-carboxamide
• SMILES: C[C@H](NC(=O)c1ccco1)C(=O)N1CCCN(CCCOc2ccc(-c3noc(C(C)(C)C)n3)c(F)c2)CC1
• InChI: InChI=1S/C28H36FN5O5/c1-19(30-25(35)23-8-5-16-38-23)26(36)34-13-6-11-33(14-15-34)12-7-17-37-20-9-10-21(22(29)18-20)24-31-27(39-32-24)28(2,3)4/h5,8-10,16,18-19H,6-7,11-15,17H2,1-4H3,(H,30,35)/t19-/m0/s1
• InChIKey: YXNYGXZXGFWKFT-IBGZPJMESA-N
• XLogP: 3.89
• TPSA: 113.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.62
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-[3-[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-fluorophenoxy]propyl]-1,4-diazepan-1-yl]-1-oxopropan-2-yl]furan-2-carboxamide?

The IUPAC name of N-[(2S)-1-[4-[3-[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-fluorophenoxy]propyl]-1,4-diazepan-1-yl]-1-oxopropan-2-yl]furan-2-carboxamide (CID 70031970) is N-[(2S)-1-[4-[3-[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-fluorophenoxy]propyl]-1,4-diazepan-1-yl]-1-oxopropan-2-yl]furan-2-carboxamide.

What is the SMILES notation for N-[(2S)-1-[4-[3-[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-fluorophenoxy]propyl]-1,4-diazepan-1-yl]-1-oxopropan-2-yl]furan-2-carboxamide?

The canonical SMILES for N-[(2S)-1-[4-[3-[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-fluorophenoxy]propyl]-1,4-diazepan-1-yl]-1-oxopropan-2-yl]furan-2-carboxamide is C[C@H](NC(=O)c1ccco1)C(=O)N1CCCN(CCCOc2ccc(-c3noc(C(C)(C)C)n3)c(F)c2)CC1.

What is the InChIKey of N-[(2S)-1-[4-[3-[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-fluorophenoxy]propyl]-1,4-diazepan-1-yl]-1-oxopropan-2-yl]furan-2-carboxamide?

The InChIKey is YXNYGXZXGFWKFT-IBGZPJMESA-N. The full InChI is InChI=1S/C28H36FN5O5/c1-19(30-25(35)23-8-5-16-38-23)26(36)34-13-6-11-33(14-15-34)12-7-17-37-20-9-10-21(22(29)18-20)24-31-27(39-32-24)28(2,3)4/h5,8-10,16,18-19H,6-7,11-15,17H2,1-4H3,(H,30,35)/t19-/m0/s1.

What are the key properties of N-[(2S)-1-[4-[3-[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-fluorophenoxy]propyl]-1,4-diazepan-1-yl]-1-oxopropan-2-yl]furan-2-carboxamide?

N-[(2S)-1-[4-[3-[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-fluorophenoxy]propyl]-1,4-diazepan-1-yl]-1-oxopropan-2-yl]furan-2-carboxamide has a molecular weight of 541.62 g/mol, XLogP of 3.89, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[4-[3-[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-fluorophenoxy]propyl]-1,4-diazepan-1-yl]-1-oxopropan-2-yl]furan-2-carboxamide is sourced from PubChem (CID 70031970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).