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

C25H28N4OS — CID 125080668

IUPAC(4S,5R)-1-(3,5-dimethylphenyl)-5-[1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
SMILESCc1cc(C)cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2C[C@H]2CCCO2)c1
InChIInChI=1S/C25H28N4OS/c1-17-13-18(2)15-19(14-17)29-24(23(27-25(29)31)21-8-3-4-10-26-21)22-9-5-11-28(22)16-20-7-6-12-30-20/h3-5,8-11,13-15,20,23-24H,6-7,12,16H2,1-2H3,(H,27,31)/t20-,23-,24+/m1/s1
InChIKeySWGNLCPDAGBSAD-HUVFLSCGSA-N
MW432.59 g/mol
LogP4.86
Rot. Bonds5

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

(4S,5R)-1-(3,5-dimethylphenyl)-5-[1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 125080668) has the molecular formula C25H28N4OS and a molecular weight of 432.59 g/mol. Its IUPAC name is (4S,5R)-1-(3,5-dimethylphenyl)-5-[1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

Compound Name(4S,5R)-1-(3,5-dimethylphenyl)-5-[1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
PubChem CID125080668
Molecular FormulaC25H28N4OS
Molecular Weight432.59 g/mol
Exact Mass432.20
IUPAC Name(4S,5R)-1-(3,5-dimethylphenyl)-5-[1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
SMILESCc1cc(C)cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2C[C@H]2CCCO2)c1
InChIInChI=1S/C25H28N4OS/c1-17-13-18(2)15-19(14-17)29-24(23(27-25(29)31)21-8-3-4-10-26-21)22-9-5-11-28(22)16-20-7-6-12-30-20/h3-5,8-11,13-15,20,23-24H,6-7,12,16H2,1-2H3,(H,27,31)/t20-,23-,24+/m1/s1
InChIKeySWGNLCPDAGBSAD-HUVFLSCGSA-N
XLogP4.86
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.59
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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,5S)-5-[1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]-1-(4-propan-2-ylphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 125077323
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
(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
(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
1-methyl-5-[1-(oxolan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133221376
N-[2-methyl-4-[5-[1-(oxolan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide
CID 133207971
(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
(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,5S)-5-[1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]-1-propan-2-yl-4-pyridin-2-ylimidazolidine-2-thione
CID 125051839
1-(2,5-dimethoxyphenyl)-5-[1-(oxolan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133223812

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-1-(3,5-dimethylphenyl)-5-[1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?
The IUPAC name of (4S,5R)-1-(3,5-dimethylphenyl)-5-[1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 125080668) is (4S,5R)-1-(3,5-dimethylphenyl)-5-[1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.
What is the SMILES notation for (4S,5R)-1-(3,5-dimethylphenyl)-5-[1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?
The canonical SMILES for (4S,5R)-1-(3,5-dimethylphenyl)-5-[1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is Cc1cc(C)cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2C[C@H]2CCCO2)c1.
What is the InChIKey of (4S,5R)-1-(3,5-dimethylphenyl)-5-[1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?
The InChIKey is SWGNLCPDAGBSAD-HUVFLSCGSA-N. The full InChI is InChI=1S/C25H28N4OS/c1-17-13-18(2)15-19(14-17)29-24(23(27-25(29)31)21-8-3-4-10-26-21)22-9-5-11-28(22)16-20-7-6-12-30-20/h3-5,8-11,13-15,20,23-24H,6-7,12,16H2,1-2H3,(H,27,31)/t20-,23-,24+/m1/s1.
What are the key properties of (4S,5R)-1-(3,5-dimethylphenyl)-5-[1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?
(4S,5R)-1-(3,5-dimethylphenyl)-5-[1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 432.59 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-1-(3,5-dimethylphenyl)-5-[1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 125080668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).