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

C26H30N4OS — CID 125079844

IUPAC(4R,5R)-5-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione
SMILESCc1ccc(-n2c(C)cc([C@@H]3[C@H](c4ccccn4)NC(=S)N3C[C@H]3CCCO3)c2C)cc1
InChIInChI=1S/C26H30N4OS/c1-17-9-11-20(12-10-17)30-18(2)15-22(19(30)3)25-24(23-8-4-5-13-27-23)28-26(32)29(25)16-21-7-6-14-31-21/h4-5,8-13,15,21,24-25H,6-7,14,16H2,1-3H3,(H,28,32)/t21-,24+,25-/m1/s1
InChIKeyPFBSTBZJCWGQBM-IEZKXTBUSA-N
MW446.62 g/mol
LogP4.95
Rot. Bonds5

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

(4R,5R)-5-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 125079844) has the molecular formula C26H30N4OS and a molecular weight of 446.62 g/mol. Its IUPAC name is (4R,5R)-5-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

Compound Name(4R,5R)-5-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione
PubChem CID125079844
Molecular FormulaC26H30N4OS
Molecular Weight446.62 g/mol
Exact Mass446.21
IUPAC Name(4R,5R)-5-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione
SMILESCc1ccc(-n2c(C)cc([C@@H]3[C@H](c4ccccn4)NC(=S)N3C[C@H]3CCCO3)c2C)cc1
InChIInChI=1S/C26H30N4OS/c1-17-9-11-20(12-10-17)30-18(2)15-22(19(30)3)25-24(23-8-4-5-13-27-23)28-26(32)29(25)16-21-7-6-14-31-21/h4-5,8-13,15,21,24-25H,6-7,14,16H2,1-3H3,(H,28,32)/t21-,24+,25-/m1/s1
InChIKeyPFBSTBZJCWGQBM-IEZKXTBUSA-N
XLogP4.95
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.62
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (4R,5R)-5-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4S,5R)-5-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione
CID 125081532
5-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-1-(oxolan-2-ylmethyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133223538
methyl 3-[2,5-dimethyl-3-[(4R,5S)-3-[[(2R)-oxolan-2-yl]methyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate
CID 125079785
(4R,5R)-5-[1-(5-chloro-2-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione
CID 125076579
5-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-1-(oxolan-2-ylmethyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133223618
(4S,5R)-5-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione
CID 125081103
5-(5-methyl-1H-pyrrol-2-yl)-1-(oxolan-2-ylmethyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133223679
(4S,5S)-5-(5-methyl-1H-pyrrol-2-yl)-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione
CID 125076548
5-[2,5-dimethyl-1-(4-morpholin-4-ylphenyl)pyrrol-3-yl]-1-(4-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133157805
5-[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133157855
5-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133157861
(4R,5S)-5-(5-methylthiophen-2-yl)-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione
CID 125078458

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-5-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione?
The IUPAC name of (4R,5R)-5-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione (CID 125079844) is (4R,5R)-5-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione.
What is the SMILES notation for (4R,5R)-5-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione?
The canonical SMILES for (4R,5R)-5-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione is Cc1ccc(-n2c(C)cc([C@@H]3[C@H](c4ccccn4)NC(=S)N3C[C@H]3CCCO3)c2C)cc1.
What is the InChIKey of (4R,5R)-5-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione?
The InChIKey is PFBSTBZJCWGQBM-IEZKXTBUSA-N. The full InChI is InChI=1S/C26H30N4OS/c1-17-9-11-20(12-10-17)30-18(2)15-22(19(30)3)25-24(23-8-4-5-13-27-23)28-26(32)29(25)16-21-7-6-14-31-21/h4-5,8-13,15,21,24-25H,6-7,14,16H2,1-3H3,(H,28,32)/t21-,24+,25-/m1/s1.
What are the key properties of (4R,5R)-5-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione?
(4R,5R)-5-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 446.62 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-5-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 125079844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).