N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-methoxy-N-(3-methoxypropyl)benzamide

C₂₇H₃₂N₂O₄S — CID 4543509

About N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-methoxy-N-(3-methoxypropyl)benzamide

N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-methoxy-N-(3-methoxypropyl)benzamide (PubChem CID 4543509) has the molecular formula C₂₇H₃₂N₂O₄S and a molecular weight of 480.63 g/mol. Its IUPAC name is N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-methoxy-N-(3-methoxypropyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-methoxy-N-(3-methoxypropyl)benzamide
• PubChem CID: 4543509
• Molecular Formula: C₂₇H₃₂N₂O₄S
• Molecular Weight: 480.63 g/mol
• Exact Mass: 480.21
• IUPAC Name: N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-methoxy-N-(3-methoxypropyl)benzamide
• SMILES: COCCCN(CC(=O)N(Cc1ccccc1)Cc1ccc(C)s1)C(=O)c1ccc(OC)cc1
• InChI: InChI=1S/C27H32N2O4S/c1-21-10-15-25(34-21)19-29(18-22-8-5-4-6-9-22)26(30)20-28(16-7-17-32-2)27(31)23-11-13-24(33-3)14-12-23/h4-6,8-15H,7,16-20H2,1-3H3
• InChIKey: ONPAHIDLOVSZFK-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 59.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.63
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	0
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-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-methoxy-N-(3-methoxypropyl)benzamide?

The IUPAC name of N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-methoxy-N-(3-methoxypropyl)benzamide (CID 4543509) is N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-methoxy-N-(3-methoxypropyl)benzamide.

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

The canonical SMILES for N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-methoxy-N-(3-methoxypropyl)benzamide is COCCCN(CC(=O)N(Cc1ccccc1)Cc1ccc(C)s1)C(=O)c1ccc(OC)cc1.

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

The InChIKey is ONPAHIDLOVSZFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O4S/c1-21-10-15-25(34-21)19-29(18-22-8-5-4-6-9-22)26(30)20-28(16-7-17-32-2)27(31)23-11-13-24(33-3)14-12-23/h4-6,8-15H,7,16-20H2,1-3H3.

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

N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-methoxy-N-(3-methoxypropyl)benzamide has a molecular weight of 480.63 g/mol, XLogP of 4.77, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-methoxy-N-(3-methoxypropyl)benzamide is sourced from PubChem (CID 4543509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 4543509 — identifiers, structure, computed properties (public domain)

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