N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)octanamide

C28H40N2O3S — CID 4023101

About N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)octanamide

N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)octanamide (PubChem CID 4023101) has the molecular formula C28H40N2O3S and a molecular weight of 484.71 g/mol. Its IUPAC name is N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)octanamide.

Molecular Properties

• Compound Name: N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)octanamide
• PubChem CID: 4023101
• Molecular Formula: C28H40N2O3S
• Molecular Weight: 484.71 g/mol
• Exact Mass: 484.28
• IUPAC Name: N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)octanamide
• SMILES: CCCCCCCC(=O)N(CC(=O)N(Cc1ccccc1)Cc1ccc(C)s1)CC1CCCO1
• InChI: InChI=1S/C28H40N2O3S/c1-3-4-5-6-10-15-27(31)30(20-25-14-11-18-33-25)22-28(32)29(19-24-12-8-7-9-13-24)21-26-17-16-23(2)34-26/h7-9,12-13,16-17,25H,3-6,10-11,14-15,18-22H2,1-2H3
• InChIKey: UPTNSFNTWSNFAW-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.71
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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]-N-(oxolan-2-ylmethyl)octanamide?

The IUPAC name of N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)octanamide (CID 4023101) is N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)octanamide.

What is the SMILES notation for N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)octanamide?

The canonical SMILES for N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)octanamide is CCCCCCCC(=O)N(CC(=O)N(Cc1ccccc1)Cc1ccc(C)s1)CC1CCCO1.

What is the InChIKey of N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)octanamide?

The InChIKey is UPTNSFNTWSNFAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N2O3S/c1-3-4-5-6-10-15-27(31)30(20-25-14-11-18-33-25)22-28(32)29(19-24-12-8-7-9-13-24)21-26-17-16-23(2)34-26/h7-9,12-13,16-17,25H,3-6,10-11,14-15,18-22H2,1-2H3.

What are the key properties of N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)octanamide?

N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)octanamide has a molecular weight of 484.71 g/mol, XLogP of 5.95, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)octanamide is sourced from PubChem (CID 4023101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).