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

C24H24N4O3S — CID 125080229

IUPAC(4S,5S)-1-(1,3-benzodioxol-5-yl)-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)N1c1ccc2c(c1)OCO2
InChIInChI=1S/C24H24N4O3S/c32-24-26-22(18-6-1-2-10-25-18)23(19-7-3-11-27(19)14-17-5-4-12-29-17)28(24)16-8-9-20-21(13-16)31-15-30-20/h1-3,6-11,13,17,22-23H,4-5,12,14-15H2,(H,26,32)/t17-,22-,23-/m1/s1
InChIKeyQEKBBRJTRDFBFL-NLSFWIRASA-N
MW448.55 g/mol
LogP3.97
Rot. Bonds5

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

(4S,5S)-1-(1,3-benzodioxol-5-yl)-5-[1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 125080229) has the molecular formula C24H24N4O3S and a molecular weight of 448.55 g/mol. Its IUPAC name is (4S,5S)-1-(1,3-benzodioxol-5-yl)-5-[1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

Compound Name(4S,5S)-1-(1,3-benzodioxol-5-yl)-5-[1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
PubChem CID125080229
Molecular FormulaC24H24N4O3S
Molecular Weight448.55 g/mol
Exact Mass448.16
IUPAC Name(4S,5S)-1-(1,3-benzodioxol-5-yl)-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)N1c1ccc2c(c1)OCO2
InChIInChI=1S/C24H24N4O3S/c32-24-26-22(18-6-1-2-10-25-18)23(19-7-3-11-27(19)14-17-5-4-12-29-17)28(24)16-8-9-20-21(13-16)31-15-30-20/h1-3,6-11,13,17,22-23H,4-5,12,14-15H2,(H,26,32)/t17-,22-,23-/m1/s1
InChIKeyQEKBBRJTRDFBFL-NLSFWIRASA-N
XLogP3.97
TPSA60.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 53.97
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

1-(4-hydroxyphenyl)-5-[1-(oxolan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133156310
(4S,5R)-1-(3,5-dimethylphenyl)-5-[1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 125080668
5-[1-(oxolan-2-ylmethyl)pyrrol-2-yl]-1-(4-phenoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133183367
(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
(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
(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
N-[2-methyl-4-[5-[1-(oxolan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide
CID 133207971
(4R,5S)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-[1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100517652
(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
1-methyl-5-[1-(oxolan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133221376
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
N-[2-chloro-4-[5-[1-(oxolan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide
CID 133242582

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-1-(1,3-benzodioxol-5-yl)-5-[1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?
The IUPAC name of (4S,5S)-1-(1,3-benzodioxol-5-yl)-5-[1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 125080229) is (4S,5S)-1-(1,3-benzodioxol-5-yl)-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-(1,3-benzodioxol-5-yl)-5-[1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?
The canonical SMILES for (4S,5S)-1-(1,3-benzodioxol-5-yl)-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)N1c1ccc2c(c1)OCO2.
What is the InChIKey of (4S,5S)-1-(1,3-benzodioxol-5-yl)-5-[1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?
The InChIKey is QEKBBRJTRDFBFL-NLSFWIRASA-N. The full InChI is InChI=1S/C24H24N4O3S/c32-24-26-22(18-6-1-2-10-25-18)23(19-7-3-11-27(19)14-17-5-4-12-29-17)28(24)16-8-9-20-21(13-16)31-15-30-20/h1-3,6-11,13,17,22-23H,4-5,12,14-15H2,(H,26,32)/t17-,22-,23-/m1/s1.
What are the key properties of (4S,5S)-1-(1,3-benzodioxol-5-yl)-5-[1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?
(4S,5S)-1-(1,3-benzodioxol-5-yl)-5-[1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 448.55 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-1-(1,3-benzodioxol-5-yl)-5-[1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 125080229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).