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

C26H24FN5O2S — CID 133208780

IUPACN-(4-fluorophenyl)-3-[5-[1-(furan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
SMILESO=C(CCN1C(=S)NC(c2ccccn2)C1c1cccn1Cc1ccco1)Nc1ccc(F)cc1
InChIInChI=1S/C26H24FN5O2S/c27-18-8-10-19(11-9-18)29-23(33)12-15-32-25(24(30-26(32)35)21-6-1-2-13-28-21)22-7-3-14-31(22)17-20-5-4-16-34-20/h1-11,13-14,16,24-25H,12,15,17H2,(H,29,33)(H,30,35)
InChIKeyQYYIYIRNADUEQH-UHFFFAOYSA-N
MW489.58 g/mol
LogP4.66
Rot. Bonds8

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

N-(4-fluorophenyl)-3-[5-[1-(furan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide (PubChem CID 133208780) has the molecular formula C26H24FN5O2S and a molecular weight of 489.58 g/mol. Its IUPAC name is N-(4-fluorophenyl)-3-[5-[1-(furan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-3-[5-[1-(furan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
PubChem CID133208780
Molecular FormulaC26H24FN5O2S
Molecular Weight489.58 g/mol
Exact Mass489.16
IUPAC NameN-(4-fluorophenyl)-3-[5-[1-(furan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
SMILESO=C(CCN1C(=S)NC(c2ccccn2)C1c1cccn1Cc1ccco1)Nc1ccc(F)cc1
InChIInChI=1S/C26H24FN5O2S/c27-18-8-10-19(11-9-18)29-23(33)12-15-32-25(24(30-26(32)35)21-6-1-2-13-28-21)22-7-3-14-31(22)17-20-5-4-16-34-20/h1-11,13-14,16,24-25H,12,15,17H2,(H,29,33)(H,30,35)
InChIKeyQYYIYIRNADUEQH-UHFFFAOYSA-N
XLogP4.66
TPSA75.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 54.66
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

N-(2-ethylphenyl)-3-[(4S,5S)-5-[1-(furan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 100673570
3-[(4S,5R)-5-(1-ethylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-fluorophenyl)propanamide
CID 100693791
N-(4-fluorophenyl)-3-[(4S,5R)-5-(furan-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 100686921
N-(4-fluorophenyl)-3-[4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 133208776
N-(4-fluorophenyl)-3-[5-(1-phenylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 133208831
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
(4R,5S)-1-(3-anilinopropyl)-5-[1-(furan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100529801
3-[(4S,5R)-5-(1-ethylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide
CID 100671031
N-(4-fluorophenyl)-3-[(4S,5S)-4-pyridin-2-yl-5-(1-pyridin-3-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 100687289
N-(4-fluorophenyl)-3-[5-[1-(2-methylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 133208842
5-[1-(furan-2-ylmethyl)pyrrol-2-yl]-1-(2-methoxyethyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133222387
3-[(4R,5S)-5-(1-methylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide
CID 100668805

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-3-[5-[1-(furan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide?
The IUPAC name of N-(4-fluorophenyl)-3-[5-[1-(furan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide (CID 133208780) is N-(4-fluorophenyl)-3-[5-[1-(furan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide.
What is the SMILES notation for N-(4-fluorophenyl)-3-[5-[1-(furan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide?
The canonical SMILES for N-(4-fluorophenyl)-3-[5-[1-(furan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide is O=C(CCN1C(=S)NC(c2ccccn2)C1c1cccn1Cc1ccco1)Nc1ccc(F)cc1.
What is the InChIKey of N-(4-fluorophenyl)-3-[5-[1-(furan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide?
The InChIKey is QYYIYIRNADUEQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN5O2S/c27-18-8-10-19(11-9-18)29-23(33)12-15-32-25(24(30-26(32)35)21-6-1-2-13-28-21)22-7-3-14-31(22)17-20-5-4-16-34-20/h1-11,13-14,16,24-25H,12,15,17H2,(H,29,33)(H,30,35).
What are the key properties of N-(4-fluorophenyl)-3-[5-[1-(furan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide?
N-(4-fluorophenyl)-3-[5-[1-(furan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide has a molecular weight of 489.58 g/mol, XLogP of 4.66, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-3-[5-[1-(furan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide is sourced from PubChem (CID 133208780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).