3-[5-(furan-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-methylphenyl)propanamide

C22H22N4O2S — CID 133218490

IUPAC3-[5-(furan-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-methylphenyl)propanamide
SMILESCc1ccc(NC(=O)CCN2C(=S)NC(c3ccccn3)C2c2ccco2)cc1
InChIInChI=1S/C22H22N4O2S/c1-15-7-9-16(10-8-15)24-19(27)11-13-26-21(18-6-4-14-28-18)20(25-22(26)29)17-5-2-3-12-23-17/h2-10,12,14,20-21H,11,13H2,1H3,(H,24,27)(H,25,29)
InChIKeyWXVOYHCMSAGXKS-UHFFFAOYSA-N
MW406.51 g/mol
LogP3.98
Rot. Bonds6

About 3-[5-(furan-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-methylphenyl)propanamide

3-[5-(furan-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-methylphenyl)propanamide (PubChem CID 133218490) has the molecular formula C22H22N4O2S and a molecular weight of 406.51 g/mol. Its IUPAC name is 3-[5-(furan-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-methylphenyl)propanamide.

Molecular Properties

Compound Name3-[5-(furan-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-methylphenyl)propanamide
PubChem CID133218490
Molecular FormulaC22H22N4O2S
Molecular Weight406.51 g/mol
Exact Mass406.15
IUPAC Name3-[5-(furan-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-methylphenyl)propanamide
SMILESCc1ccc(NC(=O)CCN2C(=S)NC(c3ccccn3)C2c2ccco2)cc1
InChIInChI=1S/C22H22N4O2S/c1-15-7-9-16(10-8-15)24-19(27)11-13-26-21(18-6-4-14-28-18)20(25-22(26)29)17-5-2-3-12-23-17/h2-10,12,14,20-21H,11,13H2,1H3,(H,24,27)(H,25,29)
InChIKeyWXVOYHCMSAGXKS-UHFFFAOYSA-N
XLogP3.98
TPSA70.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 53.98
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

N-(4-fluorophenyl)-3-[(4S,5R)-5-(furan-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 100686921
N-(2-fluorophenyl)-3-[(4R,5R)-5-(furan-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 100694748
N-(4-methylphenyl)-3-[(4R,5R)-4-pyridin-2-yl-5-(1H-pyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 100680030
N-(4-methylphenyl)-3-[4-pyridin-2-yl-5-(1H-pyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 133218500
N-(4-methylphenyl)-3-[(4S,5R)-5-(3-methylthiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 100679836
N-(4-methylphenyl)-3-[(4S,5R)-4-pyridin-2-yl-5-[1-(pyridin-2-ylmethyl)pyrrol-2-yl]-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 100685048
N-(4-methylphenyl)-3-[(4R,5R)-5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 100680382
N-(4-methylphenyl)-3-[5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 133208586
3-[(4R,5R)-5-(5-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-methylphenyl)propanamide
CID 100679944
3-[(4R,5R)-5-[5-(2-bromo-4-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-methylphenyl)propanamide
CID 100685823
N-(4-methylphenyl)-3-[(4S,5S)-5-(1-propan-2-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 100683988
3-[5-(4-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-methylphenyl)propanamide
CID 133218499

Frequently Asked Questions

What is the IUPAC name of 3-[5-(furan-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-methylphenyl)propanamide?
The IUPAC name of 3-[5-(furan-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-methylphenyl)propanamide (CID 133218490) is 3-[5-(furan-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-methylphenyl)propanamide.
What is the SMILES notation for 3-[5-(furan-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-methylphenyl)propanamide?
The canonical SMILES for 3-[5-(furan-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-methylphenyl)propanamide is Cc1ccc(NC(=O)CCN2C(=S)NC(c3ccccn3)C2c2ccco2)cc1.
What is the InChIKey of 3-[5-(furan-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-methylphenyl)propanamide?
The InChIKey is WXVOYHCMSAGXKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2S/c1-15-7-9-16(10-8-15)24-19(27)11-13-26-21(18-6-4-14-28-18)20(25-22(26)29)17-5-2-3-12-23-17/h2-10,12,14,20-21H,11,13H2,1H3,(H,24,27)(H,25,29).
What are the key properties of 3-[5-(furan-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-methylphenyl)propanamide?
3-[5-(furan-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-methylphenyl)propanamide has a molecular weight of 406.51 g/mol, XLogP of 3.98, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(furan-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-methylphenyl)propanamide is sourced from PubChem (CID 133218490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).