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

C26H30N4OS — CID 125081532

IUPAC(4S,5R)-5-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione
SMILESCc1ccccc1-n1c(C)cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2C[C@H]2CCCO2)c1C
InChIInChI=1S/C26H30N4OS/c1-17-9-4-5-12-23(17)30-18(2)15-21(19(30)3)25-24(22-11-6-7-13-27-22)28-26(32)29(25)16-20-10-8-14-31-20/h4-7,9,11-13,15,20,24-25H,8,10,14,16H2,1-3H3,(H,28,32)/t20-,24-,25-/m1/s1
InChIKeyXHXUELQOWWUDDA-NIJXNBFTSA-N
MW446.62 g/mol
LogP4.95
Rot. Bonds5

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

(4S,5R)-5-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 125081532) has the molecular formula C26H30N4OS and a molecular weight of 446.62 g/mol. Its IUPAC name is (4S,5R)-5-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

Compound Name(4S,5R)-5-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione
PubChem CID125081532
Molecular FormulaC26H30N4OS
Molecular Weight446.62 g/mol
Exact Mass446.21
IUPAC Name(4S,5R)-5-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione
SMILESCc1ccccc1-n1c(C)cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2C[C@H]2CCCO2)c1C
InChIInChI=1S/C26H30N4OS/c1-17-9-4-5-12-23(17)30-18(2)15-21(19(30)3)25-24(22-11-6-7-13-27-22)28-26(32)29(25)16-20-10-8-14-31-20/h4-7,9,11-13,15,20,24-25H,8,10,14,16H2,1-3H3,(H,28,32)/t20-,24-,25-/m1/s1
InChIKeyXHXUELQOWWUDDA-NIJXNBFTSA-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'}

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Related Compounds

(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
(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
5-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-1-(oxolan-2-ylmethyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133223538
(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
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
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-[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(2-morpholin-4-ylethyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133222942
5-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-4-pyridin-2-yl-1-(pyridin-3-ylmethyl)imidazolidine-2-thione
CID 133181410
(4R,5S)-5-(5-methylthiophen-2-yl)-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione
CID 125078458
5-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-1-(4-fluorophenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133182217

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione?
The IUPAC name of (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) is (4S,5R)-5-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione.
What is the SMILES notation for (4S,5R)-5-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione?
The canonical SMILES for (4S,5R)-5-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione is Cc1ccccc1-n1c(C)cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2C[C@H]2CCCO2)c1C.
What is the InChIKey of (4S,5R)-5-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione?
The InChIKey is XHXUELQOWWUDDA-NIJXNBFTSA-N. The full InChI is InChI=1S/C26H30N4OS/c1-17-9-4-5-12-23(17)30-18(2)15-21(19(30)3)25-24(22-11-6-7-13-27-22)28-26(32)29(25)16-20-10-8-14-31-20/h4-7,9,11-13,15,20,24-25H,8,10,14,16H2,1-3H3,(H,28,32)/t20-,24-,25-/m1/s1.
What are the key properties of (4S,5R)-5-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione?
(4S,5R)-5-[2,5-dimethyl-1-(2-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 (4S,5R)-5-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 125081532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).