3-[2-[3-(N-acetylanilino)phenyl]ethyl]-5-(3-methoxypropoxy)-N-(1,3-thiazol-2-yl)benzamide

C30H31N3O4S — CID 53307951

About 3-[2-[3-(N-acetylanilino)phenyl]ethyl]-5-(3-methoxypropoxy)-N-(1,3-thiazol-2-yl)benzamide

3-[2-[3-(N-acetylanilino)phenyl]ethyl]-5-(3-methoxypropoxy)-N-(1,3-thiazol-2-yl)benzamide (PubChem CID 53307951) has the molecular formula C30H31N3O4S and a molecular weight of 529.66 g/mol. Its IUPAC name is 3-[2-[3-(N-acetylanilino)phenyl]ethyl]-5-(3-methoxypropoxy)-N-(1,3-thiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: 3-[2-[3-(N-acetylanilino)phenyl]ethyl]-5-(3-methoxypropoxy)-N-(1,3-thiazol-2-yl)benzamide
• PubChem CID: 53307951
• Molecular Formula: C30H31N3O4S
• Molecular Weight: 529.66 g/mol
• Exact Mass: 529.20
• IUPAC Name: 3-[2-[3-(N-acetylanilino)phenyl]ethyl]-5-(3-methoxypropoxy)-N-(1,3-thiazol-2-yl)benzamide
• SMILES: COCCCOc1cc(CCc2cccc(N(C(C)=O)c3ccccc3)c2)cc(C(=O)Nc2nccs2)c1
• InChI: InChI=1S/C30H31N3O4S/c1-22(34)33(26-9-4-3-5-10-26)27-11-6-8-23(19-27)12-13-24-18-25(29(35)32-30-31-14-17-38-30)21-28(20-24)37-16-7-15-36-2/h3-6,8-11,14,17-21H,7,12-13,15-16H2,1-2H3,(H,31,32,35)
• InChIKey: SFIUJYFNAXGCAP-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 80.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.66
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	1
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 3-[2-[3-(N-acetylanilino)phenyl]ethyl]-5-(3-methoxypropoxy)-N-(1,3-thiazol-2-yl)benzamide?

The IUPAC name of 3-[2-[3-(N-acetylanilino)phenyl]ethyl]-5-(3-methoxypropoxy)-N-(1,3-thiazol-2-yl)benzamide (CID 53307951) is 3-[2-[3-(N-acetylanilino)phenyl]ethyl]-5-(3-methoxypropoxy)-N-(1,3-thiazol-2-yl)benzamide.

What is the SMILES notation for 3-[2-[3-(N-acetylanilino)phenyl]ethyl]-5-(3-methoxypropoxy)-N-(1,3-thiazol-2-yl)benzamide?

The canonical SMILES for 3-[2-[3-(N-acetylanilino)phenyl]ethyl]-5-(3-methoxypropoxy)-N-(1,3-thiazol-2-yl)benzamide is COCCCOc1cc(CCc2cccc(N(C(C)=O)c3ccccc3)c2)cc(C(=O)Nc2nccs2)c1.

What is the InChIKey of 3-[2-[3-(N-acetylanilino)phenyl]ethyl]-5-(3-methoxypropoxy)-N-(1,3-thiazol-2-yl)benzamide?

The InChIKey is SFIUJYFNAXGCAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O4S/c1-22(34)33(26-9-4-3-5-10-26)27-11-6-8-23(19-27)12-13-24-18-25(29(35)32-30-31-14-17-38-30)21-28(20-24)37-16-7-15-36-2/h3-6,8-11,14,17-21H,7,12-13,15-16H2,1-2H3,(H,31,32,35).

What are the key properties of 3-[2-[3-(N-acetylanilino)phenyl]ethyl]-5-(3-methoxypropoxy)-N-(1,3-thiazol-2-yl)benzamide?

3-[2-[3-(N-acetylanilino)phenyl]ethyl]-5-(3-methoxypropoxy)-N-(1,3-thiazol-2-yl)benzamide has a molecular weight of 529.66 g/mol, XLogP of 6.28, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3-(N-acetylanilino)phenyl]ethyl]-5-(3-methoxypropoxy)-N-(1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 53307951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).