3-amino-4-[4-(2-amino-1,3-benzoxazol-5-yl)phenyl]-1-[3-[4-fluoro-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one

C33H37FN6O3 — CID 66784365

About 3-amino-4-[4-(2-amino-1,3-benzoxazol-5-yl)phenyl]-1-[3-[4-fluoro-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one

3-amino-4-[4-(2-amino-1,3-benzoxazol-5-yl)phenyl]-1-[3-[4-fluoro-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one (PubChem CID 66784365) has the molecular formula C33H37FN6O3 and a molecular weight of 584.70 g/mol. Its IUPAC name is 3-amino-4-[4-(2-amino-1,3-benzoxazol-5-yl)phenyl]-1-[3-[4-fluoro-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one.

Molecular Properties

• Compound Name: 3-amino-4-[4-(2-amino-1,3-benzoxazol-5-yl)phenyl]-1-[3-[4-fluoro-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one
• PubChem CID: 66784365
• Molecular Formula: C33H37FN6O3
• Molecular Weight: 584.70 g/mol
• Exact Mass: 584.29
• IUPAC Name: 3-amino-4-[4-(2-amino-1,3-benzoxazol-5-yl)phenyl]-1-[3-[4-fluoro-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one
• SMILES: COCCCn1c(C2CCCN(C(=O)CC(N)Cc3ccc(-c4ccc5oc(N)nc5c4)cc3)C2)nc2c(F)cccc21
• InChI: InChI=1S/C33H37FN6O3/c1-42-16-4-15-40-28-7-2-6-26(34)31(28)38-32(40)24-5-3-14-39(20-24)30(41)19-25(35)17-21-8-10-22(11-9-21)23-12-13-29-27(18-23)37-33(36)43-29/h2,6-13,18,24-25H,3-5,14-17,19-20,35H2,1H3,(H2,36,37)
• InChIKey: SORGMLMGJLCXDQ-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 125.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.70
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
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 3-amino-4-[4-(2-amino-1,3-benzoxazol-5-yl)phenyl]-1-[3-[4-fluoro-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one?

The IUPAC name of 3-amino-4-[4-(2-amino-1,3-benzoxazol-5-yl)phenyl]-1-[3-[4-fluoro-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one (CID 66784365) is 3-amino-4-[4-(2-amino-1,3-benzoxazol-5-yl)phenyl]-1-[3-[4-fluoro-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one.

What is the SMILES notation for 3-amino-4-[4-(2-amino-1,3-benzoxazol-5-yl)phenyl]-1-[3-[4-fluoro-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one?

The canonical SMILES for 3-amino-4-[4-(2-amino-1,3-benzoxazol-5-yl)phenyl]-1-[3-[4-fluoro-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one is COCCCn1c(C2CCCN(C(=O)CC(N)Cc3ccc(-c4ccc5oc(N)nc5c4)cc3)C2)nc2c(F)cccc21.

What is the InChIKey of 3-amino-4-[4-(2-amino-1,3-benzoxazol-5-yl)phenyl]-1-[3-[4-fluoro-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one?

The InChIKey is SORGMLMGJLCXDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37FN6O3/c1-42-16-4-15-40-28-7-2-6-26(34)31(28)38-32(40)24-5-3-14-39(20-24)30(41)19-25(35)17-21-8-10-22(11-9-21)23-12-13-29-27(18-23)37-33(36)43-29/h2,6-13,18,24-25H,3-5,14-17,19-20,35H2,1H3,(H2,36,37).

What are the key properties of 3-amino-4-[4-(2-amino-1,3-benzoxazol-5-yl)phenyl]-1-[3-[4-fluoro-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one?

3-amino-4-[4-(2-amino-1,3-benzoxazol-5-yl)phenyl]-1-[3-[4-fluoro-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one has a molecular weight of 584.70 g/mol, XLogP of 5.27, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-4-[4-(2-amino-1,3-benzoxazol-5-yl)phenyl]-1-[3-[4-fluoro-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 66784365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).