N-[2-methyl-4-[(4R,5S)-4-pyridin-2-yl-5-(1-pyridin-3-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide

C27H26N6OS — CID 100553777

About N-[2-methyl-4-[(4R,5S)-4-pyridin-2-yl-5-(1-pyridin-3-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide

N-[2-methyl-4-[(4R,5S)-4-pyridin-2-yl-5-(1-pyridin-3-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide (PubChem CID 100553777) has the molecular formula C27H26N6OS and a molecular weight of 482.61 g/mol. Its IUPAC name is N-[2-methyl-4-[(4R,5S)-4-pyridin-2-yl-5-(1-pyridin-3-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide.

Molecular Properties

• Compound Name: N-[2-methyl-4-[(4R,5S)-4-pyridin-2-yl-5-(1-pyridin-3-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide
• PubChem CID: 100553777
• Molecular Formula: C27H26N6OS
• Molecular Weight: 482.61 g/mol
• Exact Mass: 482.19
• IUPAC Name: N-[2-methyl-4-[(4R,5S)-4-pyridin-2-yl-5-(1-pyridin-3-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide
• SMILES: CCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2cccnc2)cc1C
• InChI: InChI=1S/C27H26N6OS/c1-3-24(34)30-21-12-11-19(16-18(21)2)33-26(25(31-27(33)35)22-9-4-5-14-29-22)23-10-7-15-32(23)20-8-6-13-28-17-20/h4-17,25-26H,3H2,1-2H3,(H,30,34)(H,31,35)/t25-,26+/m0/s1
• InChIKey: DBNULOLHEZNHMN-IZZNHLLZSA-N
• XLogP: 5.10
• TPSA: 75.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.61
LogP ≤ 5	5.10
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-methyl-4-[(4R,5S)-4-pyridin-2-yl-5-(1-pyridin-3-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide?

The IUPAC name of N-[2-methyl-4-[(4R,5S)-4-pyridin-2-yl-5-(1-pyridin-3-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide (CID 100553777) is N-[2-methyl-4-[(4R,5S)-4-pyridin-2-yl-5-(1-pyridin-3-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide.

What is the SMILES notation for N-[2-methyl-4-[(4R,5S)-4-pyridin-2-yl-5-(1-pyridin-3-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide?

The canonical SMILES for N-[2-methyl-4-[(4R,5S)-4-pyridin-2-yl-5-(1-pyridin-3-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide is CCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2cccnc2)cc1C.

What is the InChIKey of N-[2-methyl-4-[(4R,5S)-4-pyridin-2-yl-5-(1-pyridin-3-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide?

The InChIKey is DBNULOLHEZNHMN-IZZNHLLZSA-N. The full InChI is InChI=1S/C27H26N6OS/c1-3-24(34)30-21-12-11-19(16-18(21)2)33-26(25(31-27(33)35)22-9-4-5-14-29-22)23-10-7-15-32(23)20-8-6-13-28-17-20/h4-17,25-26H,3H2,1-2H3,(H,30,34)(H,31,35)/t25-,26+/m0/s1.

What are the key properties of N-[2-methyl-4-[(4R,5S)-4-pyridin-2-yl-5-(1-pyridin-3-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide?

N-[2-methyl-4-[(4R,5S)-4-pyridin-2-yl-5-(1-pyridin-3-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide has a molecular weight of 482.61 g/mol, XLogP of 5.10, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-methyl-4-[(4R,5S)-4-pyridin-2-yl-5-(1-pyridin-3-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide is sourced from PubChem (CID 100553777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).