N-[[5-[4-[5-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-2-yl]phenyl]-1H-imidazol-2-yl]methyl]propan-1-amine

C27H29N7O — CID 138604818

About N-[[5-[4-[5-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-2-yl]phenyl]-1H-imidazol-2-yl]methyl]propan-1-amine

N-[[5-[4-[5-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-2-yl]phenyl]-1H-imidazol-2-yl]methyl]propan-1-amine (PubChem CID 138604818) has the molecular formula C27H29N7O and a molecular weight of 467.58 g/mol. Its IUPAC name is N-[[5-[4-[5-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-2-yl]phenyl]-1H-imidazol-2-yl]methyl]propan-1-amine.

Molecular Properties

• Compound Name: N-[[5-[4-[5-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-2-yl]phenyl]-1H-imidazol-2-yl]methyl]propan-1-amine
• PubChem CID: 138604818
• Molecular Formula: C27H29N7O
• Molecular Weight: 467.58 g/mol
• Exact Mass: 467.24
• IUPAC Name: N-[[5-[4-[5-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-2-yl]phenyl]-1H-imidazol-2-yl]methyl]propan-1-amine
• SMILES: CCCNCc1ncc(-c2ccc(-c3nc4cc(-c5cnc([C@@H]6CCCN6)[nH]5)ccc4o3)cc2)[nH]1
• InChI: InChI=1S/C27H29N7O/c1-2-11-28-16-25-30-14-22(32-25)17-5-7-18(8-6-17)27-34-21-13-19(9-10-24(21)35-27)23-15-31-26(33-23)20-4-3-12-29-20/h5-10,13-15,20,28-29H,2-4,11-12,16H2,1H3,(H,30,32)(H,31,33)/t20-/m0/s1
• InChIKey: WCUKLZSTFWXVFY-FQEVSTJZSA-N
• XLogP: 5.20
• TPSA: 107.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.58
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[5-[4-[5-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-2-yl]phenyl]-1H-imidazol-2-yl]methyl]propan-1-amine?

The IUPAC name of N-[[5-[4-[5-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-2-yl]phenyl]-1H-imidazol-2-yl]methyl]propan-1-amine (CID 138604818) is N-[[5-[4-[5-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-2-yl]phenyl]-1H-imidazol-2-yl]methyl]propan-1-amine.

What is the SMILES notation for N-[[5-[4-[5-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-2-yl]phenyl]-1H-imidazol-2-yl]methyl]propan-1-amine?

The canonical SMILES for N-[[5-[4-[5-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-2-yl]phenyl]-1H-imidazol-2-yl]methyl]propan-1-amine is CCCNCc1ncc(-c2ccc(-c3nc4cc(-c5cnc([C@@H]6CCCN6)[nH]5)ccc4o3)cc2)[nH]1.

What is the InChIKey of N-[[5-[4-[5-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-2-yl]phenyl]-1H-imidazol-2-yl]methyl]propan-1-amine?

The InChIKey is WCUKLZSTFWXVFY-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H29N7O/c1-2-11-28-16-25-30-14-22(32-25)17-5-7-18(8-6-17)27-34-21-13-19(9-10-24(21)35-27)23-15-31-26(33-23)20-4-3-12-29-20/h5-10,13-15,20,28-29H,2-4,11-12,16H2,1H3,(H,30,32)(H,31,33)/t20-/m0/s1.

What are the key properties of N-[[5-[4-[5-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-2-yl]phenyl]-1H-imidazol-2-yl]methyl]propan-1-amine?

N-[[5-[4-[5-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-2-yl]phenyl]-1H-imidazol-2-yl]methyl]propan-1-amine has a molecular weight of 467.58 g/mol, XLogP of 5.20, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[4-[5-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-2-yl]phenyl]-1H-imidazol-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 138604818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).