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

C21H20N4OS2 — CID 100655423

IUPAC2-[(4R,5S)-5-(3-methylthiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide
SMILESCc1ccsc1[C@@H]1[C@H](c2ccccn2)NC(=S)N1CC(=O)Nc1ccccc1
InChIInChI=1S/C21H20N4OS2/c1-14-10-12-28-20(14)19-18(16-9-5-6-11-22-16)24-21(27)25(19)13-17(26)23-15-7-3-2-4-8-15/h2-12,18-19H,13H2,1H3,(H,23,26)(H,24,27)/t18-,19-/m0/s1
InChIKeyIWXBBQNKSDEDKL-OALUTQOASA-N
MW408.55 g/mol
LogP4.06
Rot. Bonds5

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

2-[(4R,5S)-5-(3-methylthiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide (PubChem CID 100655423) has the molecular formula C21H20N4OS2 and a molecular weight of 408.55 g/mol. Its IUPAC name is 2-[(4R,5S)-5-(3-methylthiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[(4R,5S)-5-(3-methylthiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide
PubChem CID100655423
Molecular FormulaC21H20N4OS2
Molecular Weight408.55 g/mol
Exact Mass408.11
IUPAC Name2-[(4R,5S)-5-(3-methylthiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide
SMILESCc1ccsc1[C@@H]1[C@H](c2ccccn2)NC(=S)N1CC(=O)Nc1ccccc1
InChIInChI=1S/C21H20N4OS2/c1-14-10-12-28-20(14)19-18(16-9-5-6-11-22-16)24-21(27)25(19)13-17(26)23-15-7-3-2-4-8-15/h2-12,18-19H,13H2,1H3,(H,23,26)(H,24,27)/t18-,19-/m0/s1
InChIKeyIWXBBQNKSDEDKL-OALUTQOASA-N
XLogP4.06
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(4R,5R)-5-(3-methylthiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide
CID 100664788
3-[5-(3-methylthiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide
CID 133208436
N-(4-methylphenyl)-3-[(4S,5R)-5-(3-methylthiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 100679836
2-[(4S,5S)-5-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide
CID 100656233
2-[(4S,5S)-5-(5-methylfuran-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide
CID 100655295
methyl 3-[5-(3-methylthiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanoate
CID 133155601
2-[(4R,5S)-5-(2,5-dimethyl-1H-pyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide
CID 100655910
N-phenyl-2-[(4R,5S)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidin-1-yl]acetamide
CID 100657651
2-[(4R,5S)-5-(5-chlorothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide
CID 100655520
2-[5-(1-ethyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide
CID 133208312
2-[(4S,5R)-5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide
CID 100658051
2-[(4S,5R)-5-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide
CID 100659664

Frequently Asked Questions

What is the IUPAC name of 2-[(4R,5S)-5-(3-methylthiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide?
The IUPAC name of 2-[(4R,5S)-5-(3-methylthiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide (CID 100655423) is 2-[(4R,5S)-5-(3-methylthiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide.
What is the SMILES notation for 2-[(4R,5S)-5-(3-methylthiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide?
The canonical SMILES for 2-[(4R,5S)-5-(3-methylthiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide is Cc1ccsc1[C@@H]1[C@H](c2ccccn2)NC(=S)N1CC(=O)Nc1ccccc1.
What is the InChIKey of 2-[(4R,5S)-5-(3-methylthiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide?
The InChIKey is IWXBBQNKSDEDKL-OALUTQOASA-N. The full InChI is InChI=1S/C21H20N4OS2/c1-14-10-12-28-20(14)19-18(16-9-5-6-11-22-16)24-21(27)25(19)13-17(26)23-15-7-3-2-4-8-15/h2-12,18-19H,13H2,1H3,(H,23,26)(H,24,27)/t18-,19-/m0/s1.
What are the key properties of 2-[(4R,5S)-5-(3-methylthiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide?
2-[(4R,5S)-5-(3-methylthiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide has a molecular weight of 408.55 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R,5S)-5-(3-methylthiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide is sourced from PubChem (CID 100655423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).