1-(2,5-dimethoxyphenyl)-5-[1-(oxolan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione

C25H28N4O3S — CID 133223812

IUPAC1-(2,5-dimethoxyphenyl)-5-[1-(oxolan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
SMILESCOc1ccc(OC)c(N2C(=S)NC(c3ccccn3)C2c2cccn2CC2CCCO2)c1
InChIInChI=1S/C25H28N4O3S/c1-30-17-10-11-22(31-2)21(15-17)29-24(23(27-25(29)33)19-8-3-4-12-26-19)20-9-5-13-28(20)16-18-7-6-14-32-18/h3-5,8-13,15,18,23-24H,6-7,14,16H2,1-2H3,(H,27,33)
InChIKeyWATOWVOXSDIOOV-UHFFFAOYSA-N
MW464.59 g/mol
LogP4.26
Rot. Bonds7

About 1-(2,5-dimethoxyphenyl)-5-[1-(oxolan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione

1-(2,5-dimethoxyphenyl)-5-[1-(oxolan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133223812) has the molecular formula C25H28N4O3S and a molecular weight of 464.59 g/mol. Its IUPAC name is 1-(2,5-dimethoxyphenyl)-5-[1-(oxolan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

Compound Name1-(2,5-dimethoxyphenyl)-5-[1-(oxolan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
PubChem CID133223812
Molecular FormulaC25H28N4O3S
Molecular Weight464.59 g/mol
Exact Mass464.19
IUPAC Name1-(2,5-dimethoxyphenyl)-5-[1-(oxolan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
SMILESCOc1ccc(OC)c(N2C(=S)NC(c3ccccn3)C2c2cccn2CC2CCCO2)c1
InChIInChI=1S/C25H28N4O3S/c1-30-17-10-11-22(31-2)21(15-17)29-24(23(27-25(29)33)19-8-3-4-12-26-19)20-9-5-13-28(20)16-18-7-6-14-32-18/h3-5,8-13,15,18,23-24H,6-7,14,16H2,1-2H3,(H,27,33)
InChIKeyWATOWVOXSDIOOV-UHFFFAOYSA-N
XLogP4.26
TPSA60.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4S,5R)-1-(3-chloro-4-methoxyphenyl)-5-[1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100511677
N-[2-methoxy-5-[(4S,5S)-5-[1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide
CID 100591957
N-[2-methoxy-5-[(4S,5S)-5-[1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide
CID 125065821
1-(2,5-dimethoxyphenyl)-4-pyridin-2-yl-5-[1-(pyridin-2-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione
CID 133223896
5-[1-(oxolan-2-ylmethyl)pyrrol-2-yl]-1-(4-phenoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133183367
(4S,5R)-5-[1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100598037
2-methoxy-N-[2-methoxy-5-[5-[1-(oxolan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide
CID 133243635
(4S,5R)-1-(3,5-dimethylphenyl)-5-[1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 125080668
1-(4-hydroxyphenyl)-5-[1-(oxolan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133156310
N-[2-methoxy-4-[(4R,5R)-5-[1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide
CID 100625711
1-methyl-5-[1-(oxolan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133221376
(4S,5S)-5-[1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]-1-(4-propan-2-ylphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 125077323

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethoxyphenyl)-5-[1-(oxolan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?
The IUPAC name of 1-(2,5-dimethoxyphenyl)-5-[1-(oxolan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 133223812) is 1-(2,5-dimethoxyphenyl)-5-[1-(oxolan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.
What is the SMILES notation for 1-(2,5-dimethoxyphenyl)-5-[1-(oxolan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?
The canonical SMILES for 1-(2,5-dimethoxyphenyl)-5-[1-(oxolan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is COc1ccc(OC)c(N2C(=S)NC(c3ccccn3)C2c2cccn2CC2CCCO2)c1.
What is the InChIKey of 1-(2,5-dimethoxyphenyl)-5-[1-(oxolan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?
The InChIKey is WATOWVOXSDIOOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3S/c1-30-17-10-11-22(31-2)21(15-17)29-24(23(27-25(29)33)19-8-3-4-12-26-19)20-9-5-13-28(20)16-18-7-6-14-32-18/h3-5,8-13,15,18,23-24H,6-7,14,16H2,1-2H3,(H,27,33).
What are the key properties of 1-(2,5-dimethoxyphenyl)-5-[1-(oxolan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?
1-(2,5-dimethoxyphenyl)-5-[1-(oxolan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 464.59 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethoxyphenyl)-5-[1-(oxolan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133223812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).