N-[4-[(4R,5R)-5-(5-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide

C22H21BrN4O2S2 — CID 100559935

About N-[4-[(4R,5R)-5-(5-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide

N-[4-[(4R,5R)-5-(5-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide (PubChem CID 100559935) has the molecular formula C22H21BrN4O2S2 and a molecular weight of 517.47 g/mol. Its IUPAC name is N-[4-[(4R,5R)-5-(5-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide.

Molecular Properties

• Compound Name: N-[4-[(4R,5R)-5-(5-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide
• PubChem CID: 100559935
• Molecular Formula: C22H21BrN4O2S2
• Molecular Weight: 517.47 g/mol
• Exact Mass: 516.03
• IUPAC Name: N-[4-[(4R,5R)-5-(5-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide
• SMILES: CCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(Br)s2)cc1OC
• InChI: InChI=1S/C22H21BrN4O2S2/c1-3-19(28)25-14-8-7-13(12-16(14)29-2)27-21(17-9-10-18(23)31-17)20(26-22(27)30)15-6-4-5-11-24-15/h4-12,20-21H,3H2,1-2H3,(H,25,28)(H,26,30)/t20-,21-/m0/s1
• InChIKey: FXWWGBPHCWSHMM-SFTDATJTSA-N
• XLogP: 5.44
• TPSA: 66.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.47
LogP ≤ 5	5.44
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 N-[4-[(4R,5R)-5-(5-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide?

The IUPAC name of N-[4-[(4R,5R)-5-(5-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide (CID 100559935) is N-[4-[(4R,5R)-5-(5-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide.

What is the SMILES notation for N-[4-[(4R,5R)-5-(5-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide?

The canonical SMILES for N-[4-[(4R,5R)-5-(5-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide is CCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(Br)s2)cc1OC.

What is the InChIKey of N-[4-[(4R,5R)-5-(5-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide?

The InChIKey is FXWWGBPHCWSHMM-SFTDATJTSA-N. The full InChI is InChI=1S/C22H21BrN4O2S2/c1-3-19(28)25-14-8-7-13(12-16(14)29-2)27-21(17-9-10-18(23)31-17)20(26-22(27)30)15-6-4-5-11-24-15/h4-12,20-21H,3H2,1-2H3,(H,25,28)(H,26,30)/t20-,21-/m0/s1.

What are the key properties of N-[4-[(4R,5R)-5-(5-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide?

N-[4-[(4R,5R)-5-(5-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide has a molecular weight of 517.47 g/mol, XLogP of 5.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(4R,5R)-5-(5-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide is sourced from PubChem (CID 100559935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).