1-(4-ethoxyphenyl)-3-[2-oxo-2-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethyl]imidazolidin-2-one

C22H27N3O3S2 — CID 90632956

About 1-(4-ethoxyphenyl)-3-[2-oxo-2-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethyl]imidazolidin-2-one

1-(4-ethoxyphenyl)-3-[2-oxo-2-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethyl]imidazolidin-2-one (PubChem CID 90632956) has the molecular formula C22H27N3O3S2 and a molecular weight of 445.61 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-3-[2-oxo-2-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethyl]imidazolidin-2-one.

Molecular Properties

• Compound Name: 1-(4-ethoxyphenyl)-3-[2-oxo-2-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethyl]imidazolidin-2-one
• PubChem CID: 90632956
• Molecular Formula: C22H27N3O3S2
• Molecular Weight: 445.61 g/mol
• Exact Mass: 445.15
• IUPAC Name: 1-(4-ethoxyphenyl)-3-[2-oxo-2-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethyl]imidazolidin-2-one
• SMILES: CCOc1ccc(N2CCN(CC(=O)N3CCSC(c4cccs4)CC3)C2=O)cc1
• InChI: InChI=1S/C22H27N3O3S2/c1-2-28-18-7-5-17(6-8-18)25-12-11-24(22(25)27)16-21(26)23-10-9-20(30-15-13-23)19-4-3-14-29-19/h3-8,14,20H,2,9-13,15-16H2,1H3
• InChIKey: RKEVRYYRHOPTIV-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 53.09 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.61
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-3-[2-oxo-2-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethyl]imidazolidin-2-one?

The IUPAC name of 1-(4-ethoxyphenyl)-3-[2-oxo-2-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethyl]imidazolidin-2-one (CID 90632956) is 1-(4-ethoxyphenyl)-3-[2-oxo-2-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethyl]imidazolidin-2-one.

What is the SMILES notation for 1-(4-ethoxyphenyl)-3-[2-oxo-2-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethyl]imidazolidin-2-one?

The canonical SMILES for 1-(4-ethoxyphenyl)-3-[2-oxo-2-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethyl]imidazolidin-2-one is CCOc1ccc(N2CCN(CC(=O)N3CCSC(c4cccs4)CC3)C2=O)cc1.

What is the InChIKey of 1-(4-ethoxyphenyl)-3-[2-oxo-2-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethyl]imidazolidin-2-one?

The InChIKey is RKEVRYYRHOPTIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S2/c1-2-28-18-7-5-17(6-8-18)25-12-11-24(22(25)27)16-21(26)23-10-9-20(30-15-13-23)19-4-3-14-29-19/h3-8,14,20H,2,9-13,15-16H2,1H3.

What are the key properties of 1-(4-ethoxyphenyl)-3-[2-oxo-2-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethyl]imidazolidin-2-one?

1-(4-ethoxyphenyl)-3-[2-oxo-2-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethyl]imidazolidin-2-one has a molecular weight of 445.61 g/mol, XLogP of 4.10, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-ethoxyphenyl)-3-[2-oxo-2-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethyl]imidazolidin-2-one is sourced from PubChem (CID 90632956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).