N-[2-methoxy-5-[(4S,5S)-5-[1-(3-methylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide

C28H27N5O2S — CID 100591751

About N-[2-methoxy-5-[(4S,5S)-5-[1-(3-methylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide

N-[2-methoxy-5-[(4S,5S)-5-[1-(3-methylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide (PubChem CID 100591751) has the molecular formula C28H27N5O2S and a molecular weight of 497.62 g/mol. Its IUPAC name is N-[2-methoxy-5-[(4S,5S)-5-[1-(3-methylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[2-methoxy-5-[(4S,5S)-5-[1-(3-methylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide
• PubChem CID: 100591751
• Molecular Formula: C28H27N5O2S
• Molecular Weight: 497.62 g/mol
• Exact Mass: 497.19
• IUPAC Name: N-[2-methoxy-5-[(4S,5S)-5-[1-(3-methylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide
• SMILES: COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(C)c2)cc1NC(C)=O
• InChI: InChI=1S/C28H27N5O2S/c1-18-8-6-9-20(16-18)32-15-7-11-24(32)27-26(22-10-4-5-14-29-22)31-28(36)33(27)21-12-13-25(35-3)23(17-21)30-19(2)34/h4-17,26-27H,1-3H3,(H,30,34)(H,31,36)/t26-,27-/m1/s1
• InChIKey: JYKMMWDSGGXTAQ-KAYWLYCHSA-N
• XLogP: 5.32
• TPSA: 71.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.62
LogP ≤ 5	5.32
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-[2-methoxy-5-[(4S,5S)-5-[1-(3-methylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide?

The IUPAC name of N-[2-methoxy-5-[(4S,5S)-5-[1-(3-methylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide (CID 100591751) is N-[2-methoxy-5-[(4S,5S)-5-[1-(3-methylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide.

What is the SMILES notation for N-[2-methoxy-5-[(4S,5S)-5-[1-(3-methylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide?

The canonical SMILES for N-[2-methoxy-5-[(4S,5S)-5-[1-(3-methylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide is COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(C)c2)cc1NC(C)=O.

What is the InChIKey of N-[2-methoxy-5-[(4S,5S)-5-[1-(3-methylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide?

The InChIKey is JYKMMWDSGGXTAQ-KAYWLYCHSA-N. The full InChI is InChI=1S/C28H27N5O2S/c1-18-8-6-9-20(16-18)32-15-7-11-24(32)27-26(22-10-4-5-14-29-22)31-28(36)33(27)21-12-13-25(35-3)23(17-21)30-19(2)34/h4-17,26-27H,1-3H3,(H,30,34)(H,31,36)/t26-,27-/m1/s1.

What are the key properties of N-[2-methoxy-5-[(4S,5S)-5-[1-(3-methylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide?

N-[2-methoxy-5-[(4S,5S)-5-[1-(3-methylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide has a molecular weight of 497.62 g/mol, XLogP of 5.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-methoxy-5-[(4S,5S)-5-[1-(3-methylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide is sourced from PubChem (CID 100591751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).