(4R,5S)-5-(1-methylpyrrol-2-yl)-1-(4-morpholin-4-ylphenyl)-4-pyridin-2-ylimidazolidine-2-thione

C23H25N5OS — CID 54776406

IUPAC(4R,5S)-5-(1-methylpyrrol-2-yl)-1-(4-morpholin-4-ylphenyl)-4-pyridin-2-ylimidazolidine-2-thione
SMILESCn1cccc1[C@@H]1[C@H](c2ccccn2)NC(=S)N1c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C23H25N5OS/c1-26-12-4-6-20(26)22-21(19-5-2-3-11-24-19)25-23(30)28(22)18-9-7-17(8-10-18)27-13-15-29-16-14-27/h2-12,21-22H,13-16H2,1H3,(H,25,30)/t21-,22+/m0/s1
InChIKeyMOKSOAIPDXZDHH-FCHUYYIVSA-N
MW419.55 g/mol
LogP3.43
Rot. Bonds4

About (4R,5S)-5-(1-methylpyrrol-2-yl)-1-(4-morpholin-4-ylphenyl)-4-pyridin-2-ylimidazolidine-2-thione

(4R,5S)-5-(1-methylpyrrol-2-yl)-1-(4-morpholin-4-ylphenyl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 54776406) has the molecular formula C23H25N5OS and a molecular weight of 419.55 g/mol. Its IUPAC name is (4R,5S)-5-(1-methylpyrrol-2-yl)-1-(4-morpholin-4-ylphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

Compound Name(4R,5S)-5-(1-methylpyrrol-2-yl)-1-(4-morpholin-4-ylphenyl)-4-pyridin-2-ylimidazolidine-2-thione
PubChem CID54776406
Molecular FormulaC23H25N5OS
Molecular Weight419.55 g/mol
Exact Mass419.18
IUPAC Name(4R,5S)-5-(1-methylpyrrol-2-yl)-1-(4-morpholin-4-ylphenyl)-4-pyridin-2-ylimidazolidine-2-thione
SMILESCn1cccc1[C@@H]1[C@H](c2ccccn2)NC(=S)N1c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C23H25N5OS/c1-26-12-4-6-20(26)22-21(19-5-2-3-11-24-19)25-23(30)28(22)18-9-7-17(8-10-18)27-13-15-29-16-14-27/h2-12,21-22H,13-16H2,1H3,(H,25,30)/t21-,22+/m0/s1
InChIKeyMOKSOAIPDXZDHH-FCHUYYIVSA-N
XLogP3.43
TPSA45.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[4-(dimethylamino)phenyl]-5-(1-methylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133156539
1-(4-morpholin-4-ylphenyl)-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione
CID 133156646
5-(1-methylpyrrol-2-yl)-1-(2-morpholin-4-ylethyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133222961
1-(3,5-dimethylphenyl)-5-(1-methylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133158466
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-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-morpholin-4-ylphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133156670
(4R,5S)-5-(1-methylpyrrol-2-yl)-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione
CID 125077155
1-(4-hydroxyphenyl)-5-[1-(4-hydroxyphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133156385
5-[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]-1-(4-morpholin-4-ylphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133156711
1-[4-(dimethylamino)phenyl]-5-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133156542
(4S,5R)-1-(4-fluorophenyl)-5-(1-phenylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione
CID 99897450
(4S,5R)-5-[2,5-dimethyl-1-(4-morpholin-4-ylphenyl)pyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100596915

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-5-(1-methylpyrrol-2-yl)-1-(4-morpholin-4-ylphenyl)-4-pyridin-2-ylimidazolidine-2-thione?
The IUPAC name of (4R,5S)-5-(1-methylpyrrol-2-yl)-1-(4-morpholin-4-ylphenyl)-4-pyridin-2-ylimidazolidine-2-thione (CID 54776406) is (4R,5S)-5-(1-methylpyrrol-2-yl)-1-(4-morpholin-4-ylphenyl)-4-pyridin-2-ylimidazolidine-2-thione.
What is the SMILES notation for (4R,5S)-5-(1-methylpyrrol-2-yl)-1-(4-morpholin-4-ylphenyl)-4-pyridin-2-ylimidazolidine-2-thione?
The canonical SMILES for (4R,5S)-5-(1-methylpyrrol-2-yl)-1-(4-morpholin-4-ylphenyl)-4-pyridin-2-ylimidazolidine-2-thione is Cn1cccc1[C@@H]1[C@H](c2ccccn2)NC(=S)N1c1ccc(N2CCOCC2)cc1.
What is the InChIKey of (4R,5S)-5-(1-methylpyrrol-2-yl)-1-(4-morpholin-4-ylphenyl)-4-pyridin-2-ylimidazolidine-2-thione?
The InChIKey is MOKSOAIPDXZDHH-FCHUYYIVSA-N. The full InChI is InChI=1S/C23H25N5OS/c1-26-12-4-6-20(26)22-21(19-5-2-3-11-24-19)25-23(30)28(22)18-9-7-17(8-10-18)27-13-15-29-16-14-27/h2-12,21-22H,13-16H2,1H3,(H,25,30)/t21-,22+/m0/s1.
What are the key properties of (4R,5S)-5-(1-methylpyrrol-2-yl)-1-(4-morpholin-4-ylphenyl)-4-pyridin-2-ylimidazolidine-2-thione?
(4R,5S)-5-(1-methylpyrrol-2-yl)-1-(4-morpholin-4-ylphenyl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 419.55 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-5-(1-methylpyrrol-2-yl)-1-(4-morpholin-4-ylphenyl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 54776406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).