N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-3-fluorobenzamide

C30H37FN2O5S — CID 5216760

About N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-3-fluorobenzamide

N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-3-fluorobenzamide (PubChem CID 5216760) has the molecular formula C30H37FN2O5S and a molecular weight of 556.70 g/mol. Its IUPAC name is N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-3-fluorobenzamide.

Molecular Properties

• Compound Name: N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-3-fluorobenzamide
• PubChem CID: 5216760
• Molecular Formula: C30H37FN2O5S
• Molecular Weight: 556.70 g/mol
• Exact Mass: 556.24
• IUPAC Name: N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-3-fluorobenzamide
• SMILES: CCOCCCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1ccc(C)s1)C(=O)c1cccc(F)c1
• InChI: InChI=1S/C30H37FN2O5S/c1-5-38-17-7-15-33(30(35)24-8-6-9-25(31)19-24)21-29(34)32(20-26-12-10-22(2)39-26)16-14-23-11-13-27(36-3)28(18-23)37-4/h6,8-13,18-19H,5,7,14-17,20-21H2,1-4H3
• InChIKey: SARSFOAPPXVUPD-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 68.31 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.70
LogP ≤ 5	5.35
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-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-3-fluorobenzamide?

The IUPAC name of N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-3-fluorobenzamide (CID 5216760) is N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-3-fluorobenzamide.

What is the SMILES notation for N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-3-fluorobenzamide?

The canonical SMILES for N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-3-fluorobenzamide is CCOCCCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1ccc(C)s1)C(=O)c1cccc(F)c1.

What is the InChIKey of N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-3-fluorobenzamide?

The InChIKey is SARSFOAPPXVUPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37FN2O5S/c1-5-38-17-7-15-33(30(35)24-8-6-9-25(31)19-24)21-29(34)32(20-26-12-10-22(2)39-26)16-14-23-11-13-27(36-3)28(18-23)37-4/h6,8-13,18-19H,5,7,14-17,20-21H2,1-4H3.

What are the key properties of N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-3-fluorobenzamide?

N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-3-fluorobenzamide has a molecular weight of 556.70 g/mol, XLogP of 5.35, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-3-fluorobenzamide is sourced from PubChem (CID 5216760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).