N-[3-(2-anilino-2-oxoethoxy)phenyl]-5-(1,3-benzothiazol-2-yl)pentanamide

C26H25N3O3S — CID 55901194

About N-[3-(2-anilino-2-oxoethoxy)phenyl]-5-(1,3-benzothiazol-2-yl)pentanamide

N-[3-(2-anilino-2-oxoethoxy)phenyl]-5-(1,3-benzothiazol-2-yl)pentanamide (PubChem CID 55901194) has the molecular formula C26H25N3O3S and a molecular weight of 459.57 g/mol. Its IUPAC name is N-[3-(2-anilino-2-oxoethoxy)phenyl]-5-(1,3-benzothiazol-2-yl)pentanamide.

Molecular Properties

• Compound Name: N-[3-(2-anilino-2-oxoethoxy)phenyl]-5-(1,3-benzothiazol-2-yl)pentanamide
• PubChem CID: 55901194
• Molecular Formula: C26H25N3O3S
• Molecular Weight: 459.57 g/mol
• Exact Mass: 459.16
• IUPAC Name: N-[3-(2-anilino-2-oxoethoxy)phenyl]-5-(1,3-benzothiazol-2-yl)pentanamide
• SMILES: O=C(CCCCc1nc2ccccc2s1)Nc1cccc(OCC(=O)Nc2ccccc2)c1
• InChI: InChI=1S/C26H25N3O3S/c30-24(15-6-7-16-26-29-22-13-4-5-14-23(22)33-26)28-20-11-8-12-21(17-20)32-18-25(31)27-19-9-2-1-3-10-19/h1-5,8-14,17H,6-7,15-16,18H2,(H,27,31)(H,28,30)
• InChIKey: JZKZWMRIJGYCIX-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 80.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.57
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-anilino-2-oxoethoxy)phenyl]-5-(1,3-benzothiazol-2-yl)pentanamide?

The IUPAC name of N-[3-(2-anilino-2-oxoethoxy)phenyl]-5-(1,3-benzothiazol-2-yl)pentanamide (CID 55901194) is N-[3-(2-anilino-2-oxoethoxy)phenyl]-5-(1,3-benzothiazol-2-yl)pentanamide.

What is the SMILES notation for N-[3-(2-anilino-2-oxoethoxy)phenyl]-5-(1,3-benzothiazol-2-yl)pentanamide?

The canonical SMILES for N-[3-(2-anilino-2-oxoethoxy)phenyl]-5-(1,3-benzothiazol-2-yl)pentanamide is O=C(CCCCc1nc2ccccc2s1)Nc1cccc(OCC(=O)Nc2ccccc2)c1.

What is the InChIKey of N-[3-(2-anilino-2-oxoethoxy)phenyl]-5-(1,3-benzothiazol-2-yl)pentanamide?

The InChIKey is JZKZWMRIJGYCIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O3S/c30-24(15-6-7-16-26-29-22-13-4-5-14-23(22)33-26)28-20-11-8-12-21(17-20)32-18-25(31)27-19-9-2-1-3-10-19/h1-5,8-14,17H,6-7,15-16,18H2,(H,27,31)(H,28,30).

What are the key properties of N-[3-(2-anilino-2-oxoethoxy)phenyl]-5-(1,3-benzothiazol-2-yl)pentanamide?

N-[3-(2-anilino-2-oxoethoxy)phenyl]-5-(1,3-benzothiazol-2-yl)pentanamide has a molecular weight of 459.57 g/mol, XLogP of 5.67, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2-anilino-2-oxoethoxy)phenyl]-5-(1,3-benzothiazol-2-yl)pentanamide is sourced from PubChem (CID 55901194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).