N-[4-[(4R,5R)-5-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide

C29H30N6O2S — CID 100560645

About N-[4-[(4R,5R)-5-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide

N-[4-[(4R,5R)-5-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide (PubChem CID 100560645) has the molecular formula C29H30N6O2S and a molecular weight of 526.67 g/mol. Its IUPAC name is N-[4-[(4R,5R)-5-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide.

Molecular Properties

• Compound Name: N-[4-[(4R,5R)-5-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide
• PubChem CID: 100560645
• Molecular Formula: C29H30N6O2S
• Molecular Weight: 526.67 g/mol
• Exact Mass: 526.22
• IUPAC Name: N-[4-[(4R,5R)-5-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide
• SMILES: CCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(-c3ccccn3)c2C)cc1OC
• InChI: InChI=1S/C29H30N6O2S/c1-5-26(36)32-22-13-12-20(17-24(22)37-4)35-28(27(33-29(35)38)23-10-6-8-14-30-23)21-16-18(2)34(19(21)3)25-11-7-9-15-31-25/h6-17,27-28H,5H2,1-4H3,(H,32,36)(H,33,38)/t27-,28+/m0/s1
• InChIKey: LJVJCAFFNUOIGM-WUFINQPMSA-N
• XLogP: 5.42
• TPSA: 84.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.67
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[(4R,5R)-5-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide?

The IUPAC name of N-[4-[(4R,5R)-5-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide (CID 100560645) is N-[4-[(4R,5R)-5-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide.

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

The canonical SMILES for N-[4-[(4R,5R)-5-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide is CCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(-c3ccccn3)c2C)cc1OC.

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

The InChIKey is LJVJCAFFNUOIGM-WUFINQPMSA-N. The full InChI is InChI=1S/C29H30N6O2S/c1-5-26(36)32-22-13-12-20(17-24(22)37-4)35-28(27(33-29(35)38)23-10-6-8-14-30-23)21-16-18(2)34(19(21)3)25-11-7-9-15-31-25/h6-17,27-28H,5H2,1-4H3,(H,32,36)(H,33,38)/t27-,28+/m0/s1.

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

N-[4-[(4R,5R)-5-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide has a molecular weight of 526.67 g/mol, XLogP of 5.42, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(4R,5R)-5-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide is sourced from PubChem (CID 100560645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).