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

C26H31N5OS — CID 125081578

IUPAC(4S,5S)-1-(3-anilinopropyl)-5-[1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
SMILESS=C1N[C@H](c2ccccn2)[C@@H](c2cccn2C[C@H]2CCCO2)N1CCCNc1ccccc1
InChIInChI=1S/C26H31N5OS/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/h1-6,9-10,12-14,16,21,24-25,27H,7-8,11,15,17-19H2,(H,29,33)/t21-,24-,25-/m1/s1
InChIKeyYGMVXUJOFBPOFJ-NQHRYMMQSA-N
MW461.64 g/mol
LogP4.54
Rot. Bonds9

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

(4S,5S)-1-(3-anilinopropyl)-5-[1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 125081578) has the molecular formula C26H31N5OS and a molecular weight of 461.64 g/mol. Its IUPAC name is (4S,5S)-1-(3-anilinopropyl)-5-[1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

Compound Name(4S,5S)-1-(3-anilinopropyl)-5-[1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
PubChem CID125081578
Molecular FormulaC26H31N5OS
Molecular Weight461.64 g/mol
Exact Mass461.22
IUPAC Name(4S,5S)-1-(3-anilinopropyl)-5-[1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
SMILESS=C1N[C@H](c2ccccn2)[C@@H](c2cccn2C[C@H]2CCCO2)N1CCCNc1ccccc1
InChIInChI=1S/C26H31N5OS/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/h1-6,9-10,12-14,16,21,24-25,27H,7-8,11,15,17-19H2,(H,29,33)/t21-,24-,25-/m1/s1
InChIKeyYGMVXUJOFBPOFJ-NQHRYMMQSA-N
XLogP4.54
TPSA54.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.64
LogP ≤ 54.54
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

(4S,5S)-1-(3-anilinopropyl)-5-[1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100529775
1-(3-hydroxypropyl)-5-[1-(oxolan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133182071
(4S,5R)-1-[[(2R)-oxolan-2-yl]methyl]-5-[1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 125080293
(4S,5S)-1-[3-(dimethylamino)propyl]-5-[1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 125079731
1-[2-(dimethylamino)ethyl]-5-[1-(oxolan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133223398
1-methyl-5-[1-(oxolan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133221376
(4R,5S)-1-(3-anilinopropyl)-5-[1-(furan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100529801
(4R,5S)-5-(1-ethylpyrrol-2-yl)-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione
CID 125076604
N-(4-methylphenyl)-3-[(4R,5R)-5-[1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 100681372
(4R,5S)-5-(1-methylpyrrol-2-yl)-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione
CID 125077155
(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-[1-(2-methylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100532064

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-1-(3-anilinopropyl)-5-[1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?
The IUPAC name of (4S,5S)-1-(3-anilinopropyl)-5-[1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 125081578) is (4S,5S)-1-(3-anilinopropyl)-5-[1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.
What is the SMILES notation for (4S,5S)-1-(3-anilinopropyl)-5-[1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?
The canonical SMILES for (4S,5S)-1-(3-anilinopropyl)-5-[1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2C[C@H]2CCCO2)N1CCCNc1ccccc1.
What is the InChIKey of (4S,5S)-1-(3-anilinopropyl)-5-[1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?
The InChIKey is YGMVXUJOFBPOFJ-NQHRYMMQSA-N. The full InChI is InChI=1S/C26H31N5OS/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/h1-6,9-10,12-14,16,21,24-25,27H,7-8,11,15,17-19H2,(H,29,33)/t21-,24-,25-/m1/s1.
What are the key properties of (4S,5S)-1-(3-anilinopropyl)-5-[1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?
(4S,5S)-1-(3-anilinopropyl)-5-[1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 461.64 g/mol, XLogP of 4.54, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-1-(3-anilinopropyl)-5-[1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 125081578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).