N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)nonanamide

C30H45N3O3S — CID 3880529

About N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)nonanamide

N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)nonanamide (PubChem CID 3880529) has the molecular formula C30H45N3O3S and a molecular weight of 527.78 g/mol. Its IUPAC name is N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)nonanamide.

Molecular Properties

• Compound Name: N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)nonanamide
• PubChem CID: 3880529
• Molecular Formula: C30H45N3O3S
• Molecular Weight: 527.78 g/mol
• Exact Mass: 527.32
• IUPAC Name: N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)nonanamide
• SMILES: CCCCCCCCC(=O)N(CCN1CCOCC1)CC(=O)N(Cc1ccccc1)Cc1ccc(C)s1
• InChI: InChI=1S/C30H45N3O3S/c1-3-4-5-6-7-11-14-29(34)32(18-17-31-19-21-36-22-20-31)25-30(35)33(23-27-12-9-8-10-13-27)24-28-16-15-26(2)37-28/h8-10,12-13,15-16H,3-7,11,14,17-25H2,1-2H3
• InChIKey: HZLXNTGZWLDYSH-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 53.09 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.78
LogP ≤ 5	5.50
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]-N-(2-morpholin-4-ylethyl)nonanamide?

The IUPAC name of N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)nonanamide (CID 3880529) is N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)nonanamide.

What is the SMILES notation for N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)nonanamide?

The canonical SMILES for N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)nonanamide is CCCCCCCCC(=O)N(CCN1CCOCC1)CC(=O)N(Cc1ccccc1)Cc1ccc(C)s1.

What is the InChIKey of N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)nonanamide?

The InChIKey is HZLXNTGZWLDYSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45N3O3S/c1-3-4-5-6-7-11-14-29(34)32(18-17-31-19-21-36-22-20-31)25-30(35)33(23-27-12-9-8-10-13-27)24-28-16-15-26(2)37-28/h8-10,12-13,15-16H,3-7,11,14,17-25H2,1-2H3.

What are the key properties of N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)nonanamide?

N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)nonanamide has a molecular weight of 527.78 g/mol, XLogP of 5.50, 16 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]-N-(2-morpholin-4-ylethyl)nonanamide is sourced from PubChem (CID 3880529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).