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

C28H27N5OS — CID 100557201

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

N-[2-methyl-4-[(4S,5R)-5-(1-phenylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide (PubChem CID 100557201) has the molecular formula C28H27N5OS and a molecular weight of 481.63 g/mol. Its IUPAC name is N-[2-methyl-4-[(4S,5R)-5-(1-phenylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide.

Molecular Properties

• Compound Name: N-[2-methyl-4-[(4S,5R)-5-(1-phenylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide
• PubChem CID: 100557201
• Molecular Formula: C28H27N5OS
• Molecular Weight: 481.63 g/mol
• Exact Mass: 481.19
• IUPAC Name: N-[2-methyl-4-[(4S,5R)-5-(1-phenylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide
• SMILES: CCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccc2)cc1C
• InChI: InChI=1S/C28H27N5OS/c1-3-25(34)30-22-15-14-21(18-19(22)2)33-27(26(31-28(33)35)23-12-7-8-16-29-23)24-13-9-17-32(24)20-10-5-4-6-11-20/h4-18,26-27H,3H2,1-2H3,(H,30,34)(H,31,35)/t26-,27+/m1/s1
• InChIKey: UPDSRBLVTNRDJF-SXOMAYOGSA-N
• XLogP: 5.71
• TPSA: 62.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.63
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-[(4S,5R)-5-(1-phenylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide?

The IUPAC name of N-[2-methyl-4-[(4S,5R)-5-(1-phenylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide (CID 100557201) is N-[2-methyl-4-[(4S,5R)-5-(1-phenylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide.

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

The canonical SMILES for N-[2-methyl-4-[(4S,5R)-5-(1-phenylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide is CCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccc2)cc1C.

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

The InChIKey is UPDSRBLVTNRDJF-SXOMAYOGSA-N. The full InChI is InChI=1S/C28H27N5OS/c1-3-25(34)30-22-15-14-21(18-19(22)2)33-27(26(31-28(33)35)23-12-7-8-16-29-23)24-13-9-17-32(24)20-10-5-4-6-11-20/h4-18,26-27H,3H2,1-2H3,(H,30,34)(H,31,35)/t26-,27+/m1/s1.

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

N-[2-methyl-4-[(4S,5R)-5-(1-phenylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide has a molecular weight of 481.63 g/mol, XLogP of 5.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-methyl-4-[(4S,5R)-5-(1-phenylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide is sourced from PubChem (CID 100557201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).