2-phenoxy-N-[4-[(4S,5S)-4-pyridin-2-yl-2-sulfanylidene-5-thiophen-2-ylimidazolidin-1-yl]phenyl]acetamide

C26H22N4O2S2 — CID 100534579

About 2-phenoxy-N-[4-[(4S,5S)-4-pyridin-2-yl-2-sulfanylidene-5-thiophen-2-ylimidazolidin-1-yl]phenyl]acetamide

2-phenoxy-N-[4-[(4S,5S)-4-pyridin-2-yl-2-sulfanylidene-5-thiophen-2-ylimidazolidin-1-yl]phenyl]acetamide (PubChem CID 100534579) has the molecular formula C26H22N4O2S2 and a molecular weight of 486.62 g/mol. Its IUPAC name is 2-phenoxy-N-[4-[(4S,5S)-4-pyridin-2-yl-2-sulfanylidene-5-thiophen-2-ylimidazolidin-1-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-phenoxy-N-[4-[(4S,5S)-4-pyridin-2-yl-2-sulfanylidene-5-thiophen-2-ylimidazolidin-1-yl]phenyl]acetamide
• PubChem CID: 100534579
• Molecular Formula: C26H22N4O2S2
• Molecular Weight: 486.62 g/mol
• Exact Mass: 486.12
• IUPAC Name: 2-phenoxy-N-[4-[(4S,5S)-4-pyridin-2-yl-2-sulfanylidene-5-thiophen-2-ylimidazolidin-1-yl]phenyl]acetamide
• SMILES: O=C(COc1ccccc1)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccs2)cc1
• InChI: InChI=1S/C26H22N4O2S2/c31-23(17-32-20-7-2-1-3-8-20)28-18-11-13-19(14-12-18)30-25(22-10-6-16-34-22)24(29-26(30)33)21-9-4-5-15-27-21/h1-16,24-25H,17H2,(H,28,31)(H,29,33)/t24-,25-/m1/s1
• InChIKey: RWMWVDBMNFOWPN-JWQCQUIFSA-N
• XLogP: 5.34
• TPSA: 66.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.62
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-phenoxy-N-[4-[(4S,5S)-4-pyridin-2-yl-2-sulfanylidene-5-thiophen-2-ylimidazolidin-1-yl]phenyl]acetamide?

The IUPAC name of 2-phenoxy-N-[4-[(4S,5S)-4-pyridin-2-yl-2-sulfanylidene-5-thiophen-2-ylimidazolidin-1-yl]phenyl]acetamide (CID 100534579) is 2-phenoxy-N-[4-[(4S,5S)-4-pyridin-2-yl-2-sulfanylidene-5-thiophen-2-ylimidazolidin-1-yl]phenyl]acetamide.

What is the SMILES notation for 2-phenoxy-N-[4-[(4S,5S)-4-pyridin-2-yl-2-sulfanylidene-5-thiophen-2-ylimidazolidin-1-yl]phenyl]acetamide?

The canonical SMILES for 2-phenoxy-N-[4-[(4S,5S)-4-pyridin-2-yl-2-sulfanylidene-5-thiophen-2-ylimidazolidin-1-yl]phenyl]acetamide is O=C(COc1ccccc1)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccs2)cc1.

What is the InChIKey of 2-phenoxy-N-[4-[(4S,5S)-4-pyridin-2-yl-2-sulfanylidene-5-thiophen-2-ylimidazolidin-1-yl]phenyl]acetamide?

The InChIKey is RWMWVDBMNFOWPN-JWQCQUIFSA-N. The full InChI is InChI=1S/C26H22N4O2S2/c31-23(17-32-20-7-2-1-3-8-20)28-18-11-13-19(14-12-18)30-25(22-10-6-16-34-22)24(29-26(30)33)21-9-4-5-15-27-21/h1-16,24-25H,17H2,(H,28,31)(H,29,33)/t24-,25-/m1/s1.

What are the key properties of 2-phenoxy-N-[4-[(4S,5S)-4-pyridin-2-yl-2-sulfanylidene-5-thiophen-2-ylimidazolidin-1-yl]phenyl]acetamide?

2-phenoxy-N-[4-[(4S,5S)-4-pyridin-2-yl-2-sulfanylidene-5-thiophen-2-ylimidazolidin-1-yl]phenyl]acetamide has a molecular weight of 486.62 g/mol, XLogP of 5.34, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenoxy-N-[4-[(4S,5S)-4-pyridin-2-yl-2-sulfanylidene-5-thiophen-2-ylimidazolidin-1-yl]phenyl]acetamide is sourced from PubChem (CID 100534579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).