N-[2-methoxy-4-[(4S,5R)-5-[5-(4-methylphenyl)sulfanylfuran-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide

C29H28N4O3S2 — CID 100561389

About N-[2-methoxy-4-[(4S,5R)-5-[5-(4-methylphenyl)sulfanylfuran-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide

N-[2-methoxy-4-[(4S,5R)-5-[5-(4-methylphenyl)sulfanylfuran-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide (PubChem CID 100561389) has the molecular formula C29H28N4O3S2 and a molecular weight of 544.70 g/mol. Its IUPAC name is N-[2-methoxy-4-[(4S,5R)-5-[5-(4-methylphenyl)sulfanylfuran-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide.

Molecular Properties

• Compound Name: N-[2-methoxy-4-[(4S,5R)-5-[5-(4-methylphenyl)sulfanylfuran-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide
• PubChem CID: 100561389
• Molecular Formula: C29H28N4O3S2
• Molecular Weight: 544.70 g/mol
• Exact Mass: 544.16
• IUPAC Name: N-[2-methoxy-4-[(4S,5R)-5-[5-(4-methylphenyl)sulfanylfuran-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide
• SMILES: CCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(Sc3ccc(C)cc3)o2)cc1OC
• InChI: InChI=1S/C29H28N4O3S2/c1-4-25(34)31-21-13-10-19(17-24(21)35-3)33-28(27(32-29(33)37)22-7-5-6-16-30-22)23-14-15-26(36-23)38-20-11-8-18(2)9-12-20/h5-17,27-28H,4H2,1-3H3,(H,31,34)(H,32,37)/t27-,28+/m1/s1
• InChIKey: HOBNSDOKQYEKAK-IZLXSDGUSA-N
• XLogP: 6.67
• TPSA: 79.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.70
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-4-[(4S,5R)-5-[5-(4-methylphenyl)sulfanylfuran-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide?

The IUPAC name of N-[2-methoxy-4-[(4S,5R)-5-[5-(4-methylphenyl)sulfanylfuran-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide (CID 100561389) is N-[2-methoxy-4-[(4S,5R)-5-[5-(4-methylphenyl)sulfanylfuran-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide.

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

The canonical SMILES for N-[2-methoxy-4-[(4S,5R)-5-[5-(4-methylphenyl)sulfanylfuran-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide is CCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(Sc3ccc(C)cc3)o2)cc1OC.

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

The InChIKey is HOBNSDOKQYEKAK-IZLXSDGUSA-N. The full InChI is InChI=1S/C29H28N4O3S2/c1-4-25(34)31-21-13-10-19(17-24(21)35-3)33-28(27(32-29(33)37)22-7-5-6-16-30-22)23-14-15-26(36-23)38-20-11-8-18(2)9-12-20/h5-17,27-28H,4H2,1-3H3,(H,31,34)(H,32,37)/t27-,28+/m1/s1.

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

N-[2-methoxy-4-[(4S,5R)-5-[5-(4-methylphenyl)sulfanylfuran-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide has a molecular weight of 544.70 g/mol, XLogP of 6.67, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-methoxy-4-[(4S,5R)-5-[5-(4-methylphenyl)sulfanylfuran-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide is sourced from PubChem (CID 100561389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).