N-(2-ethylphenyl)-3-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidin-1-yl]propanamide

C26H31N5OS — CID 100673805

About N-(2-ethylphenyl)-3-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidin-1-yl]propanamide

N-(2-ethylphenyl)-3-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidin-1-yl]propanamide (PubChem CID 100673805) has the molecular formula C26H31N5OS and a molecular weight of 461.64 g/mol. Its IUPAC name is N-(2-ethylphenyl)-3-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidin-1-yl]propanamide.

Molecular Properties

• Compound Name: N-(2-ethylphenyl)-3-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidin-1-yl]propanamide
• PubChem CID: 100673805
• Molecular Formula: C26H31N5OS
• Molecular Weight: 461.64 g/mol
• Exact Mass: 461.22
• IUPAC Name: N-(2-ethylphenyl)-3-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidin-1-yl]propanamide
• SMILES: CCc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cc(C)n(C)c1C
• InChI: InChI=1S/C26H31N5OS/c1-5-19-10-6-7-11-21(19)28-23(32)13-15-31-25(20-16-17(2)30(4)18(20)3)24(29-26(31)33)22-12-8-9-14-27-22/h6-12,14,16,24-25H,5,13,15H2,1-4H3,(H,28,32)(H,29,33)/t24-,25-/m1/s1
• InChIKey: AMAUBGWYBATZJJ-JWQCQUIFSA-N
• XLogP: 4.60
• TPSA: 62.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.64
LogP ≤ 5	4.60
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-ethylphenyl)-3-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidin-1-yl]propanamide?

The IUPAC name of N-(2-ethylphenyl)-3-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidin-1-yl]propanamide (CID 100673805) is N-(2-ethylphenyl)-3-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidin-1-yl]propanamide.

What is the SMILES notation for N-(2-ethylphenyl)-3-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidin-1-yl]propanamide?

The canonical SMILES for N-(2-ethylphenyl)-3-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidin-1-yl]propanamide is CCc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cc(C)n(C)c1C.

What is the InChIKey of N-(2-ethylphenyl)-3-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidin-1-yl]propanamide?

The InChIKey is AMAUBGWYBATZJJ-JWQCQUIFSA-N. The full InChI is InChI=1S/C26H31N5OS/c1-5-19-10-6-7-11-21(19)28-23(32)13-15-31-25(20-16-17(2)30(4)18(20)3)24(29-26(31)33)22-12-8-9-14-27-22/h6-12,14,16,24-25H,5,13,15H2,1-4H3,(H,28,32)(H,29,33)/t24-,25-/m1/s1.

What are the key properties of N-(2-ethylphenyl)-3-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidin-1-yl]propanamide?

N-(2-ethylphenyl)-3-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidin-1-yl]propanamide has a molecular weight of 461.64 g/mol, XLogP of 4.60, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-ethylphenyl)-3-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidin-1-yl]propanamide is sourced from PubChem (CID 100673805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).