5-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1-(3-morpholin-4-ylpropyl)-4-pyridin-2-ylimidazolidine-2-thione

C28H35N5OS — CID 133223084

IUPAC5-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1-(3-morpholin-4-ylpropyl)-4-pyridin-2-ylimidazolidine-2-thione
SMILESCc1cc(C2C(c3ccccn3)NC(=S)N2CCCN2CCOCC2)c(C)n1Cc1ccccc1
InChIInChI=1S/C28H35N5OS/c1-21-19-24(22(2)33(21)20-23-9-4-3-5-10-23)27-26(25-11-6-7-12-29-25)30-28(35)32(27)14-8-13-31-15-17-34-18-16-31/h3-7,9-12,19,26-27H,8,13-18,20H2,1-2H3,(H,30,35)
InChIKeyKKGMRVAQABXTPR-UHFFFAOYSA-N
MW489.69 g/mol
LogP4.24
Rot. Bonds8

About 5-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1-(3-morpholin-4-ylpropyl)-4-pyridin-2-ylimidazolidine-2-thione

5-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1-(3-morpholin-4-ylpropyl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133223084) has the molecular formula C28H35N5OS and a molecular weight of 489.69 g/mol. Its IUPAC name is 5-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1-(3-morpholin-4-ylpropyl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

Compound Name5-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1-(3-morpholin-4-ylpropyl)-4-pyridin-2-ylimidazolidine-2-thione
PubChem CID133223084
Molecular FormulaC28H35N5OS
Molecular Weight489.69 g/mol
Exact Mass489.26
IUPAC Name5-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1-(3-morpholin-4-ylpropyl)-4-pyridin-2-ylimidazolidine-2-thione
SMILESCc1cc(C2C(c3ccccn3)NC(=S)N2CCCN2CCOCC2)c(C)n1Cc1ccccc1
InChIInChI=1S/C28H35N5OS/c1-21-19-24(22(2)33(21)20-23-9-4-3-5-10-23)27-26(25-11-6-7-12-29-25)30-28(35)32(27)14-8-13-31-15-17-34-18-16-31/h3-7,9-12,19,26-27H,8,13-18,20H2,1-2H3,(H,30,35)
InChIKeyKKGMRVAQABXTPR-UHFFFAOYSA-N
XLogP4.24
TPSA45.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.69
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-1-(3-morpholin-4-ylpropyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133223050
5-[2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]-1-(3-morpholin-4-ylpropyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133223049
5-[2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]-1-(2-morpholin-4-ylethyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133222877
1-(3-anilinopropyl)-5-[2,5-dimethyl-1-(3-morpholin-4-ylpropyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133242061
5-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-1-(3-morpholin-4-ylpropyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133223055
5-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(3-morpholin-4-ylpropyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133223116
3-[(4S,5S)-5-[2,5-dimethyl-1-(3-morpholin-4-ylpropyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide
CID 100666756
5-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-1-(3-morpholin-4-ylpropyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133223109
5-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-1-(2-morpholin-4-ylethyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133222887
3-[(4S,5S)-5-[2,5-dimethyl-1-(3-morpholin-4-ylpropyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methylphenyl)propanamide
CID 100721629
3-[(4R,5R)-5-[2,5-dimethyl-1-(3-morpholin-4-ylpropyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methylphenyl)propanamide
CID 100721639
1-butyl-5-[2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133222200

Frequently Asked Questions

What is the IUPAC name of 5-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1-(3-morpholin-4-ylpropyl)-4-pyridin-2-ylimidazolidine-2-thione?
The IUPAC name of 5-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1-(3-morpholin-4-ylpropyl)-4-pyridin-2-ylimidazolidine-2-thione (CID 133223084) is 5-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1-(3-morpholin-4-ylpropyl)-4-pyridin-2-ylimidazolidine-2-thione.
What is the SMILES notation for 5-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1-(3-morpholin-4-ylpropyl)-4-pyridin-2-ylimidazolidine-2-thione?
The canonical SMILES for 5-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1-(3-morpholin-4-ylpropyl)-4-pyridin-2-ylimidazolidine-2-thione is Cc1cc(C2C(c3ccccn3)NC(=S)N2CCCN2CCOCC2)c(C)n1Cc1ccccc1.
What is the InChIKey of 5-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1-(3-morpholin-4-ylpropyl)-4-pyridin-2-ylimidazolidine-2-thione?
The InChIKey is KKGMRVAQABXTPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5OS/c1-21-19-24(22(2)33(21)20-23-9-4-3-5-10-23)27-26(25-11-6-7-12-29-25)30-28(35)32(27)14-8-13-31-15-17-34-18-16-31/h3-7,9-12,19,26-27H,8,13-18,20H2,1-2H3,(H,30,35).
What are the key properties of 5-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1-(3-morpholin-4-ylpropyl)-4-pyridin-2-ylimidazolidine-2-thione?
5-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1-(3-morpholin-4-ylpropyl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 489.69 g/mol, XLogP of 4.24, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1-(3-morpholin-4-ylpropyl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133223084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).