(4R,5S)-1-(3-anilinopropyl)-5-[1-(furan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione

C26H27N5OS — CID 100529801

IUPAC(4R,5S)-1-(3-anilinopropyl)-5-[1-(furan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
SMILESS=C1N[C@@H](c2ccccn2)[C@@H](c2cccn2Cc2ccco2)N1CCCNc1ccccc1
InChIInChI=1S/C26H27N5OS/c33-26-29-24(22-12-4-5-14-28-22)25(23-13-6-16-30(23)19-21-11-7-18-32-21)31(26)17-8-15-27-20-9-2-1-3-10-20/h1-7,9-14,16,18,24-25,27H,8,15,17,19H2,(H,29,33)/t24-,25+/m0/s1
InChIKeyBSEADPUPLMHVFL-LOSJGSFVSA-N
MW457.60 g/mol
LogP5.00
Rot. Bonds9

About (4R,5S)-1-(3-anilinopropyl)-5-[1-(furan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione

(4R,5S)-1-(3-anilinopropyl)-5-[1-(furan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 100529801) has the molecular formula C26H27N5OS and a molecular weight of 457.60 g/mol. Its IUPAC name is (4R,5S)-1-(3-anilinopropyl)-5-[1-(furan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

Compound Name(4R,5S)-1-(3-anilinopropyl)-5-[1-(furan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
PubChem CID100529801
Molecular FormulaC26H27N5OS
Molecular Weight457.60 g/mol
Exact Mass457.19
IUPAC Name(4R,5S)-1-(3-anilinopropyl)-5-[1-(furan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
SMILESS=C1N[C@@H](c2ccccn2)[C@@H](c2cccn2Cc2ccco2)N1CCCNc1ccccc1
InChIInChI=1S/C26H27N5OS/c33-26-29-24(22-12-4-5-14-28-22)25(23-13-6-16-30(23)19-21-11-7-18-32-21)31(26)17-8-15-27-20-9-2-1-3-10-20/h1-7,9-14,16,18,24-25,27H,8,15,17,19H2,(H,29,33)/t24-,25+/m0/s1
InChIKeyBSEADPUPLMHVFL-LOSJGSFVSA-N
XLogP5.00
TPSA58.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.60
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4R,5S)-1-(3-anilinopropyl)-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione
CID 100529622
(4R,5R)-1-(3-anilinopropyl)-5-(furan-2-yl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100528346
5-[1-(furan-2-ylmethyl)pyrrol-2-yl]-1-(2-methoxyethyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133222387
5-[1-(furan-2-ylmethyl)pyrrol-2-yl]-1-methyl-4-pyridin-2-ylimidazolidine-2-thione
CID 133221377
N-(4-fluorophenyl)-3-[5-[1-(furan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 133208780
(4S,5S)-1-(3-anilinopropyl)-5-[1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 125081578
(4S,5S)-1-(3-anilinopropyl)-5-[1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100529775
(4R,5S)-1-(3-anilinopropyl)-5-[1-(4-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100532267
1-(3-anilinopropyl)-5-[1-(2-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133242126
(4R,5R)-1-(3-anilinopropyl)-5-[1-(2-methylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100532064
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
1-cyclohexyl-5-[1-(furan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133222725

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-1-(3-anilinopropyl)-5-[1-(furan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?
The IUPAC name of (4R,5S)-1-(3-anilinopropyl)-5-[1-(furan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 100529801) is (4R,5S)-1-(3-anilinopropyl)-5-[1-(furan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.
What is the SMILES notation for (4R,5S)-1-(3-anilinopropyl)-5-[1-(furan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?
The canonical SMILES for (4R,5S)-1-(3-anilinopropyl)-5-[1-(furan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is S=C1N[C@@H](c2ccccn2)[C@@H](c2cccn2Cc2ccco2)N1CCCNc1ccccc1.
What is the InChIKey of (4R,5S)-1-(3-anilinopropyl)-5-[1-(furan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?
The InChIKey is BSEADPUPLMHVFL-LOSJGSFVSA-N. The full InChI is InChI=1S/C26H27N5OS/c33-26-29-24(22-12-4-5-14-28-22)25(23-13-6-16-30(23)19-21-11-7-18-32-21)31(26)17-8-15-27-20-9-2-1-3-10-20/h1-7,9-14,16,18,24-25,27H,8,15,17,19H2,(H,29,33)/t24-,25+/m0/s1.
What are the key properties of (4R,5S)-1-(3-anilinopropyl)-5-[1-(furan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?
(4R,5S)-1-(3-anilinopropyl)-5-[1-(furan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 457.60 g/mol, XLogP of 5.00, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-1-(3-anilinopropyl)-5-[1-(furan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 100529801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).