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

C26H24N6OS — CID 100657206

IUPAC2-[(4R,5R)-5-(5-methyl-1-pyridin-3-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide
SMILESCc1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2CC(=O)Nc2ccccc2)n1-c1cccnc1
InChIInChI=1S/C26H24N6OS/c1-18-12-13-22(32(18)20-10-7-14-27-16-20)25-24(21-11-5-6-15-28-21)30-26(34)31(25)17-23(33)29-19-8-3-2-4-9-19/h2-16,24-25H,17H2,1H3,(H,29,33)(H,30,34)/t24-,25-/m0/s1
InChIKeyGFWCEJXFAQFHPH-DQEYMECFSA-N
MW468.59 g/mol
LogP4.19
Rot. Bonds6

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

2-[(4R,5R)-5-(5-methyl-1-pyridin-3-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide (PubChem CID 100657206) has the molecular formula C26H24N6OS and a molecular weight of 468.59 g/mol. Its IUPAC name is 2-[(4R,5R)-5-(5-methyl-1-pyridin-3-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[(4R,5R)-5-(5-methyl-1-pyridin-3-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide
PubChem CID100657206
Molecular FormulaC26H24N6OS
Molecular Weight468.59 g/mol
Exact Mass468.17
IUPAC Name2-[(4R,5R)-5-(5-methyl-1-pyridin-3-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide
SMILESCc1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2CC(=O)Nc2ccccc2)n1-c1cccnc1
InChIInChI=1S/C26H24N6OS/c1-18-12-13-22(32(18)20-10-7-14-27-16-20)25-24(21-11-5-6-15-28-21)30-26(34)31(25)17-23(33)29-19-8-3-2-4-9-19/h2-16,24-25H,17H2,1H3,(H,29,33)(H,30,34)/t24-,25-/m0/s1
InChIKeyGFWCEJXFAQFHPH-DQEYMECFSA-N
XLogP4.19
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.59
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(4R,5S)-5-(5-methyl-1-pyridin-3-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide
CID 100666513
N-(4-methylphenyl)-3-[(4R,5R)-5-(5-methyl-1-pyridin-3-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 100681311
2-[(4S,5S)-5-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide
CID 100656515
N-(2-fluorophenyl)-3-[(4S,5R)-5-(5-methyl-1-pyridin-3-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 100696470
N-(4-fluorophenyl)-3-[(4S,5S)-5-(5-methyl-1-phenylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 100694072
N-(2,5-dimethylphenyl)-3-[(4S,5R)-5-(5-methyl-1-pyridin-3-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 100703309
2-[(4S,5R)-5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide
CID 100658051
N-phenyl-2-[(4R,5S)-5-(1-phenylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]acetamide
CID 100660705
3-[5-(1,5-dimethylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide
CID 133244416
1-[(4-methoxyphenyl)methyl]-5-(5-methyl-1-pyridin-3-ylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133181223
2-[(4S,5R)-5-[1-(4-methylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide
CID 100660807
2-[(4S,5R)-5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide
CID 100659048

Frequently Asked Questions

What is the IUPAC name of 2-[(4R,5R)-5-(5-methyl-1-pyridin-3-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide?
The IUPAC name of 2-[(4R,5R)-5-(5-methyl-1-pyridin-3-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide (CID 100657206) is 2-[(4R,5R)-5-(5-methyl-1-pyridin-3-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide.
What is the SMILES notation for 2-[(4R,5R)-5-(5-methyl-1-pyridin-3-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide?
The canonical SMILES for 2-[(4R,5R)-5-(5-methyl-1-pyridin-3-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide is Cc1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2CC(=O)Nc2ccccc2)n1-c1cccnc1.
What is the InChIKey of 2-[(4R,5R)-5-(5-methyl-1-pyridin-3-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide?
The InChIKey is GFWCEJXFAQFHPH-DQEYMECFSA-N. The full InChI is InChI=1S/C26H24N6OS/c1-18-12-13-22(32(18)20-10-7-14-27-16-20)25-24(21-11-5-6-15-28-21)30-26(34)31(25)17-23(33)29-19-8-3-2-4-9-19/h2-16,24-25H,17H2,1H3,(H,29,33)(H,30,34)/t24-,25-/m0/s1.
What are the key properties of 2-[(4R,5R)-5-(5-methyl-1-pyridin-3-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide?
2-[(4R,5R)-5-(5-methyl-1-pyridin-3-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide has a molecular weight of 468.59 g/mol, XLogP of 4.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R,5R)-5-(5-methyl-1-pyridin-3-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide is sourced from PubChem (CID 100657206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).