N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)-3-phenylprop-2-enamide

C29H32N2O3S — CID 3980575

About N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)-3-phenylprop-2-enamide

N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)-3-phenylprop-2-enamide (PubChem CID 3980575) has the molecular formula C29H32N2O3S and a molecular weight of 488.65 g/mol. Its IUPAC name is N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)-3-phenylprop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)-3-phenylprop-2-enamide
• PubChem CID: 3980575
• Molecular Formula: C29H32N2O3S
• Molecular Weight: 488.65 g/mol
• Exact Mass: 488.21
• IUPAC Name: N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)-3-phenylprop-2-enamide
• SMILES: Cc1ccsc1CN(Cc1ccccc1)C(=O)CN(CC1CCCO1)C(=O)C=Cc1ccccc1
• InChI: InChI=1S/C29H32N2O3S/c1-23-16-18-35-27(23)21-30(19-25-11-6-3-7-12-25)29(33)22-31(20-26-13-8-17-34-26)28(32)15-14-24-9-4-2-5-10-24/h2-7,9-12,14-16,18,26H,8,13,17,19-22H2,1H3
• InChIKey: UGVHOYVTNKSSMC-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.65
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)-3-phenylprop-2-enamide?

The IUPAC name of N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)-3-phenylprop-2-enamide (CID 3980575) is N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)-3-phenylprop-2-enamide.

What is the SMILES notation for N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)-3-phenylprop-2-enamide?

The canonical SMILES for N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)-3-phenylprop-2-enamide is Cc1ccsc1CN(Cc1ccccc1)C(=O)CN(CC1CCCO1)C(=O)C=Cc1ccccc1.

What is the InChIKey of N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)-3-phenylprop-2-enamide?

The InChIKey is UGVHOYVTNKSSMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O3S/c1-23-16-18-35-27(23)21-30(19-25-11-6-3-7-12-25)29(33)22-31(20-26-13-8-17-34-26)28(32)15-14-24-9-4-2-5-10-24/h2-7,9-12,14-16,18,26H,8,13,17,19-22H2,1H3.

What are the key properties of N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)-3-phenylprop-2-enamide?

N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)-3-phenylprop-2-enamide has a molecular weight of 488.65 g/mol, XLogP of 5.31, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)-3-phenylprop-2-enamide is sourced from PubChem (CID 3980575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).