(4S,5R)-5-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-cyclopentyloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione

C31H31ClN4OS — CID 100606284

IUPAC(4S,5R)-5-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-cyclopentyloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
SMILESCc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(OC3CCCC3)cc2)c(C)n1-c1ccc(Cl)cc1
InChIInChI=1S/C31H31ClN4OS/c1-20-19-27(21(2)35(20)23-12-10-22(32)11-13-23)30-29(28-9-5-6-18-33-28)34-31(38)36(30)24-14-16-26(17-15-24)37-25-7-3-4-8-25/h5-6,9-19,25,29-30H,3-4,7-8H2,1-2H3,(H,34,38)/t29-,30-/m1/s1
InChIKeyJIVUQALJDXRYAY-LOYHVIPDSA-N
MW543.14 g/mol
LogP7.64
Rot. Bonds6

About (4S,5R)-5-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-cyclopentyloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione

(4S,5R)-5-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-cyclopentyloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 100606284) has the molecular formula C31H31ClN4OS and a molecular weight of 543.14 g/mol. Its IUPAC name is (4S,5R)-5-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-cyclopentyloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

Compound Name(4S,5R)-5-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-cyclopentyloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
PubChem CID100606284
Molecular FormulaC31H31ClN4OS
Molecular Weight543.14 g/mol
Exact Mass542.19
IUPAC Name(4S,5R)-5-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-cyclopentyloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
SMILESCc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(OC3CCCC3)cc2)c(C)n1-c1ccc(Cl)cc1
InChIInChI=1S/C31H31ClN4OS/c1-20-19-27(21(2)35(20)23-12-10-22(32)11-13-23)30-29(28-9-5-6-18-33-28)34-31(38)36(30)24-14-16-26(17-15-24)37-25-7-3-4-8-25/h5-6,9-19,25,29-30H,3-4,7-8H2,1-2H3,(H,34,38)/t29-,30-/m1/s1
InChIKeyJIVUQALJDXRYAY-LOYHVIPDSA-N
XLogP7.64
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.14
LogP ≤ 57.64
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,5S)-1-(4-cyclopentyloxyphenyl)-5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100605790
1-(4-cyclopentyloxyphenyl)-5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133244158
(4R,5R)-1-(4-cyclopentyloxyphenyl)-5-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100606791
1-(4-cyclopentyloxyphenyl)-5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133244177
(4R,5S)-1-(4-cyclopentyloxyphenyl)-5-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100605830
1-(4-cyclopentyloxyphenyl)-5-[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133244183
1-(4-cyclopentyloxyphenyl)-5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133244202
(4S,5S)-5-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-1-(4-cyclopentyloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100605558
5-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-ethoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133156171
5-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133157861
(4S,5S)-5-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-1-(4-cyclopentyloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100605600
1-(4-cyclopentyloxyphenyl)-5-[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133244164

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-cyclopentyloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?
The IUPAC name of (4S,5R)-5-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-cyclopentyloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione (CID 100606284) is (4S,5R)-5-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-cyclopentyloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione.
What is the SMILES notation for (4S,5R)-5-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-cyclopentyloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?
The canonical SMILES for (4S,5R)-5-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-cyclopentyloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione is Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(OC3CCCC3)cc2)c(C)n1-c1ccc(Cl)cc1.
What is the InChIKey of (4S,5R)-5-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-cyclopentyloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?
The InChIKey is JIVUQALJDXRYAY-LOYHVIPDSA-N. The full InChI is InChI=1S/C31H31ClN4OS/c1-20-19-27(21(2)35(20)23-12-10-22(32)11-13-23)30-29(28-9-5-6-18-33-28)34-31(38)36(30)24-14-16-26(17-15-24)37-25-7-3-4-8-25/h5-6,9-19,25,29-30H,3-4,7-8H2,1-2H3,(H,34,38)/t29-,30-/m1/s1.
What are the key properties of (4S,5R)-5-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-cyclopentyloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?
(4S,5R)-5-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-cyclopentyloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 543.14 g/mol, XLogP of 7.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-cyclopentyloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 100606284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).