N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2S)-butan-2-yl]hexanamide

C25H36N2O2S — CID 7349963

About N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2S)-butan-2-yl]hexanamide

N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2S)-butan-2-yl]hexanamide (PubChem CID 7349963) has the molecular formula C25H36N2O2S and a molecular weight of 428.64 g/mol. Its IUPAC name is N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2S)-butan-2-yl]hexanamide.

Molecular Properties

• Compound Name: N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2S)-butan-2-yl]hexanamide
• PubChem CID: 7349963
• Molecular Formula: C25H36N2O2S
• Molecular Weight: 428.64 g/mol
• Exact Mass: 428.25
• IUPAC Name: N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2S)-butan-2-yl]hexanamide
• SMILES: CCCCCC(=O)N(CC(=O)N(Cc1ccccc1)Cc1sccc1C)[C@@H](C)CC
• InChI: InChI=1S/C25H36N2O2S/c1-5-7-9-14-24(28)27(21(4)6-2)19-25(29)26(17-22-12-10-8-11-13-22)18-23-20(3)15-16-30-23/h8,10-13,15-16,21H,5-7,9,14,17-19H2,1-4H3/t21-/m0/s1
• InChIKey: INOHUWHHTDIJCO-NRFANRHFSA-N
• XLogP: 5.79
• TPSA: 40.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.64
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2S)-butan-2-yl]hexanamide?

The IUPAC name of N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2S)-butan-2-yl]hexanamide (CID 7349963) is N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2S)-butan-2-yl]hexanamide.

What is the SMILES notation for N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2S)-butan-2-yl]hexanamide?

The canonical SMILES for N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2S)-butan-2-yl]hexanamide is CCCCCC(=O)N(CC(=O)N(Cc1ccccc1)Cc1sccc1C)[C@@H](C)CC.

What is the InChIKey of N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2S)-butan-2-yl]hexanamide?

The InChIKey is INOHUWHHTDIJCO-NRFANRHFSA-N. The full InChI is InChI=1S/C25H36N2O2S/c1-5-7-9-14-24(28)27(21(4)6-2)19-25(29)26(17-22-12-10-8-11-13-22)18-23-20(3)15-16-30-23/h8,10-13,15-16,21H,5-7,9,14,17-19H2,1-4H3/t21-/m0/s1.

What are the key properties of N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2S)-butan-2-yl]hexanamide?

N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2S)-butan-2-yl]hexanamide has a molecular weight of 428.64 g/mol, XLogP of 5.79, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2S)-butan-2-yl]hexanamide is sourced from PubChem (CID 7349963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).