2-amino-6-[4-(5-methoxy-1,3-benzoxazol-2-yl)piperazin-1-yl]-1-(1,3-thiazolidin-3-yl)hexan-1-one

C₂₁H₃₁N₅O₃S — CID 23014424

About 2-amino-6-[4-(5-methoxy-1,3-benzoxazol-2-yl)piperazin-1-yl]-1-(1,3-thiazolidin-3-yl)hexan-1-one

2-amino-6-[4-(5-methoxy-1,3-benzoxazol-2-yl)piperazin-1-yl]-1-(1,3-thiazolidin-3-yl)hexan-1-one (PubChem CID 23014424) has the molecular formula C₂₁H₃₁N₅O₃S and a molecular weight of 433.58 g/mol. Its IUPAC name is 2-amino-6-[4-(5-methoxy-1,3-benzoxazol-2-yl)piperazin-1-yl]-1-(1,3-thiazolidin-3-yl)hexan-1-one.

Molecular Properties

• Compound Name: 2-amino-6-[4-(5-methoxy-1,3-benzoxazol-2-yl)piperazin-1-yl]-1-(1,3-thiazolidin-3-yl)hexan-1-one
• PubChem CID: 23014424
• Molecular Formula: C₂₁H₃₁N₅O₃S
• Molecular Weight: 433.58 g/mol
• Exact Mass: 433.21
• IUPAC Name: 2-amino-6-[4-(5-methoxy-1,3-benzoxazol-2-yl)piperazin-1-yl]-1-(1,3-thiazolidin-3-yl)hexan-1-one
• SMILES: COc1ccc2oc(N3CCN(CCCCC(N)C(=O)N4CCSC4)CC3)nc2c1
• InChI: InChI=1S/C21H31N5O3S/c1-28-16-5-6-19-18(14-16)23-21(29-19)25-10-8-24(9-11-25)7-3-2-4-17(22)20(27)26-12-13-30-15-26/h5-6,14,17H,2-4,7-13,15,22H2,1H3
• InChIKey: QIFANAGFLXVHQB-UHFFFAOYSA-N
• XLogP: 1.99
• TPSA: 88.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.58
LogP ≤ 5	1.99
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 2-amino-6-[4-(5-methoxy-1,3-benzoxazol-2-yl)piperazin-1-yl]-1-(1,3-thiazolidin-3-yl)hexan-1-one?

The IUPAC name of 2-amino-6-[4-(5-methoxy-1,3-benzoxazol-2-yl)piperazin-1-yl]-1-(1,3-thiazolidin-3-yl)hexan-1-one (CID 23014424) is 2-amino-6-[4-(5-methoxy-1,3-benzoxazol-2-yl)piperazin-1-yl]-1-(1,3-thiazolidin-3-yl)hexan-1-one.

What is the SMILES notation for 2-amino-6-[4-(5-methoxy-1,3-benzoxazol-2-yl)piperazin-1-yl]-1-(1,3-thiazolidin-3-yl)hexan-1-one?

The canonical SMILES for 2-amino-6-[4-(5-methoxy-1,3-benzoxazol-2-yl)piperazin-1-yl]-1-(1,3-thiazolidin-3-yl)hexan-1-one is COc1ccc2oc(N3CCN(CCCCC(N)C(=O)N4CCSC4)CC3)nc2c1.

What is the InChIKey of 2-amino-6-[4-(5-methoxy-1,3-benzoxazol-2-yl)piperazin-1-yl]-1-(1,3-thiazolidin-3-yl)hexan-1-one?

The InChIKey is QIFANAGFLXVHQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O3S/c1-28-16-5-6-19-18(14-16)23-21(29-19)25-10-8-24(9-11-25)7-3-2-4-17(22)20(27)26-12-13-30-15-26/h5-6,14,17H,2-4,7-13,15,22H2,1H3.

What are the key properties of 2-amino-6-[4-(5-methoxy-1,3-benzoxazol-2-yl)piperazin-1-yl]-1-(1,3-thiazolidin-3-yl)hexan-1-one?

2-amino-6-[4-(5-methoxy-1,3-benzoxazol-2-yl)piperazin-1-yl]-1-(1,3-thiazolidin-3-yl)hexan-1-one has a molecular weight of 433.58 g/mol, XLogP of 1.99, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-6-[4-(5-methoxy-1,3-benzoxazol-2-yl)piperazin-1-yl]-1-(1,3-thiazolidin-3-yl)hexan-1-one is sourced from PubChem (CID 23014424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 23014424 — identifiers, structure, computed properties (public domain)

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