2-[4-[2-(dimethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-[phenyl(thiophen-2-yl)methyl]acetamide

C22H30N4O2S — CID 46444318

About 2-[4-[2-(dimethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-[phenyl(thiophen-2-yl)methyl]acetamide

2-[4-[2-(dimethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-[phenyl(thiophen-2-yl)methyl]acetamide (PubChem CID 46444318) has the molecular formula C22H30N4O2S and a molecular weight of 414.58 g/mol. Its IUPAC name is 2-[4-[2-(dimethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-[phenyl(thiophen-2-yl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[4-[2-(dimethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-[phenyl(thiophen-2-yl)methyl]acetamide
• PubChem CID: 46444318
• Molecular Formula: C22H30N4O2S
• Molecular Weight: 414.58 g/mol
• Exact Mass: 414.21
• IUPAC Name: 2-[4-[2-(dimethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-[phenyl(thiophen-2-yl)methyl]acetamide
• SMILES: CN(C)C(=O)CN1CCCN(CC(=O)NC(c2ccccc2)c2cccs2)CC1
• InChI: InChI=1S/C22H30N4O2S/c1-24(2)21(28)17-26-12-7-11-25(13-14-26)16-20(27)23-22(19-10-6-15-29-19)18-8-4-3-5-9-18/h3-6,8-10,15,22H,7,11-14,16-17H2,1-2H3,(H,23,27)
• InChIKey: LAMHZHIGUWEUMH-UHFFFAOYSA-N
• XLogP: 2.05
• TPSA: 55.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.58
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(dimethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-[phenyl(thiophen-2-yl)methyl]acetamide?

The IUPAC name of 2-[4-[2-(dimethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-[phenyl(thiophen-2-yl)methyl]acetamide (CID 46444318) is 2-[4-[2-(dimethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-[phenyl(thiophen-2-yl)methyl]acetamide.

What is the SMILES notation for 2-[4-[2-(dimethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-[phenyl(thiophen-2-yl)methyl]acetamide?

The canonical SMILES for 2-[4-[2-(dimethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-[phenyl(thiophen-2-yl)methyl]acetamide is CN(C)C(=O)CN1CCCN(CC(=O)NC(c2ccccc2)c2cccs2)CC1.

What is the InChIKey of 2-[4-[2-(dimethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-[phenyl(thiophen-2-yl)methyl]acetamide?

The InChIKey is LAMHZHIGUWEUMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2S/c1-24(2)21(28)17-26-12-7-11-25(13-14-26)16-20(27)23-22(19-10-6-15-29-19)18-8-4-3-5-9-18/h3-6,8-10,15,22H,7,11-14,16-17H2,1-2H3,(H,23,27).

What are the key properties of 2-[4-[2-(dimethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-[phenyl(thiophen-2-yl)methyl]acetamide?

2-[4-[2-(dimethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-[phenyl(thiophen-2-yl)methyl]acetamide has a molecular weight of 414.58 g/mol, XLogP of 2.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-(dimethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-[phenyl(thiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 46444318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).