N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3,5-dimethoxy-N-(3-methoxypropyl)benzamide

C28H33FN2O5S — CID 4098607

About N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3,5-dimethoxy-N-(3-methoxypropyl)benzamide

N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3,5-dimethoxy-N-(3-methoxypropyl)benzamide (PubChem CID 4098607) has the molecular formula C28H33FN2O5S and a molecular weight of 528.65 g/mol. Its IUPAC name is N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3,5-dimethoxy-N-(3-methoxypropyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3,5-dimethoxy-N-(3-methoxypropyl)benzamide
• PubChem CID: 4098607
• Molecular Formula: C28H33FN2O5S
• Molecular Weight: 528.65 g/mol
• Exact Mass: 528.21
• IUPAC Name: N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3,5-dimethoxy-N-(3-methoxypropyl)benzamide
• SMILES: COCCCN(CC(=O)N(Cc1ccc(F)cc1)Cc1sccc1C)C(=O)c1cc(OC)cc(OC)c1
• InChI: InChI=1S/C28H33FN2O5S/c1-20-10-13-37-26(20)18-31(17-21-6-8-23(29)9-7-21)27(32)19-30(11-5-12-34-2)28(33)22-14-24(35-3)16-25(15-22)36-4/h6-10,13-16H,5,11-12,17-19H2,1-4H3
• InChIKey: XUPYUPAMAQBQNX-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 68.31 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.65
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	0
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-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3,5-dimethoxy-N-(3-methoxypropyl)benzamide?

The IUPAC name of N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3,5-dimethoxy-N-(3-methoxypropyl)benzamide (CID 4098607) is N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3,5-dimethoxy-N-(3-methoxypropyl)benzamide.

What is the SMILES notation for N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3,5-dimethoxy-N-(3-methoxypropyl)benzamide?

The canonical SMILES for N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3,5-dimethoxy-N-(3-methoxypropyl)benzamide is COCCCN(CC(=O)N(Cc1ccc(F)cc1)Cc1sccc1C)C(=O)c1cc(OC)cc(OC)c1.

What is the InChIKey of N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3,5-dimethoxy-N-(3-methoxypropyl)benzamide?

The InChIKey is XUPYUPAMAQBQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN2O5S/c1-20-10-13-37-26(20)18-31(17-21-6-8-23(29)9-7-21)27(32)19-30(11-5-12-34-2)28(33)22-14-24(35-3)16-25(15-22)36-4/h6-10,13-16H,5,11-12,17-19H2,1-4H3.

What are the key properties of N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3,5-dimethoxy-N-(3-methoxypropyl)benzamide?

N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3,5-dimethoxy-N-(3-methoxypropyl)benzamide has a molecular weight of 528.65 g/mol, XLogP of 4.92, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3,5-dimethoxy-N-(3-methoxypropyl)benzamide is sourced from PubChem (CID 4098607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).