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

C31H39N3O3S — CID 3662124

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

N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-2-phenylbutanamide (PubChem CID 3662124) has the molecular formula C31H39N3O3S and a molecular weight of 533.74 g/mol. Its IUPAC name is N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-2-phenylbutanamide.

Molecular Properties

• Compound Name: N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-2-phenylbutanamide
• PubChem CID: 3662124
• Molecular Formula: C31H39N3O3S
• Molecular Weight: 533.74 g/mol
• Exact Mass: 533.27
• IUPAC Name: N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-2-phenylbutanamide
• SMILES: CCC(C(=O)N(CCN1CCOCC1)CC(=O)N(Cc1ccccc1)Cc1ccc(C)s1)c1ccccc1
• InChI: InChI=1S/C31H39N3O3S/c1-3-29(27-12-8-5-9-13-27)31(36)33(17-16-32-18-20-37-21-19-32)24-30(35)34(22-26-10-6-4-7-11-26)23-28-15-14-25(2)38-28/h4-15,29H,3,16-24H2,1-2H3
• InChIKey: HDVVMERZXQXDEK-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 53.09 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.74
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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)-2-phenylbutanamide?

The IUPAC name of N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-2-phenylbutanamide (CID 3662124) is N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-2-phenylbutanamide.

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

The canonical SMILES for N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-2-phenylbutanamide is CCC(C(=O)N(CCN1CCOCC1)CC(=O)N(Cc1ccccc1)Cc1ccc(C)s1)c1ccccc1.

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

The InChIKey is HDVVMERZXQXDEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O3S/c1-3-29(27-12-8-5-9-13-27)31(36)33(17-16-32-18-20-37-21-19-32)24-30(35)34(22-26-10-6-4-7-11-26)23-28-15-14-25(2)38-28/h4-15,29H,3,16-24H2,1-2H3.

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

N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-2-phenylbutanamide has a molecular weight of 533.74 g/mol, XLogP of 4.94, 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]-N-(2-morpholin-4-ylethyl)-2-phenylbutanamide is sourced from PubChem (CID 3662124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).