N-[4-[5-[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide

C28H28N6OS — CID 133156881

About N-[4-[5-[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide

N-[4-[5-[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide (PubChem CID 133156881) has the molecular formula C28H28N6OS and a molecular weight of 496.64 g/mol. Its IUPAC name is N-[4-[5-[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[5-[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide
• PubChem CID: 133156881
• Molecular Formula: C28H28N6OS
• Molecular Weight: 496.64 g/mol
• Exact Mass: 496.20
• IUPAC Name: N-[4-[5-[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide
• SMILES: CC(=O)Nc1ccc(N2C(=S)NC(c3ccccn3)C2c2cc(C)n(-c3ccc(C)cn3)c2C)cc1
• InChI: InChI=1S/C28H28N6OS/c1-17-8-13-25(30-16-17)33-18(2)15-23(19(33)3)27-26(24-7-5-6-14-29-24)32-28(36)34(27)22-11-9-21(10-12-22)31-20(4)35/h5-16,26-27H,1-4H3,(H,31,35)(H,32,36)
• InChIKey: MXNLJWLCAAIOQQ-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 75.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.64
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide?

The IUPAC name of N-[4-[5-[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide (CID 133156881) is N-[4-[5-[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide.

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

The canonical SMILES for N-[4-[5-[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide is CC(=O)Nc1ccc(N2C(=S)NC(c3ccccn3)C2c2cc(C)n(-c3ccc(C)cn3)c2C)cc1.

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

The InChIKey is MXNLJWLCAAIOQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6OS/c1-17-8-13-25(30-16-17)33-18(2)15-23(19(33)3)27-26(24-7-5-6-14-29-24)32-28(36)34(27)22-11-9-21(10-12-22)31-20(4)35/h5-16,26-27H,1-4H3,(H,31,35)(H,32,36).

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

N-[4-[5-[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide has a molecular weight of 496.64 g/mol, XLogP of 5.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[5-[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide is sourced from PubChem (CID 133156881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).