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

C32H34N4OS — CID 100605830

IUPAC(4R,5S)-1-(4-cyclopentyloxyphenyl)-5-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
SMILESCc1ccccc1-n1c(C)cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(OC3CCCC3)cc2)c1C
InChIInChI=1S/C32H34N4OS/c1-21-10-4-7-14-29(21)35-22(2)20-27(23(35)3)31-30(28-13-8-9-19-33-28)34-32(38)36(31)24-15-17-26(18-16-24)37-25-11-5-6-12-25/h4,7-10,13-20,25,30-31H,5-6,11-12H2,1-3H3,(H,34,38)/t30-,31-/m0/s1
InChIKeyAWXOUUQCBLEQJB-CONSDPRKSA-N
MW522.72 g/mol
LogP7.30
Rot. Bonds6

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

(4R,5S)-1-(4-cyclopentyloxyphenyl)-5-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 100605830) has the molecular formula C32H34N4OS and a molecular weight of 522.72 g/mol. Its IUPAC name is (4R,5S)-1-(4-cyclopentyloxyphenyl)-5-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

Compound Name(4R,5S)-1-(4-cyclopentyloxyphenyl)-5-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
PubChem CID100605830
Molecular FormulaC32H34N4OS
Molecular Weight522.72 g/mol
Exact Mass522.25
IUPAC Name(4R,5S)-1-(4-cyclopentyloxyphenyl)-5-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
SMILESCc1ccccc1-n1c(C)cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(OC3CCCC3)cc2)c1C
InChIInChI=1S/C32H34N4OS/c1-21-10-4-7-14-29(21)35-22(2)20-27(23(35)3)31-30(28-13-8-9-19-33-28)34-32(38)36(31)24-15-17-26(18-16-24)37-25-11-5-6-12-25/h4,7-10,13-20,25,30-31H,5-6,11-12H2,1-3H3,(H,34,38)/t30-,31-/m0/s1
InChIKeyAWXOUUQCBLEQJB-CONSDPRKSA-N
XLogP7.30
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.72
LogP ≤ 57.30
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

1-(4-cyclopentyloxyphenyl)-5-[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133244164
1-(4-cyclopentyloxyphenyl)-5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133244202
1-(4-cyclopentyloxyphenyl)-5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133244158
(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-naphthalen-1-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133244155
1-(4-cyclopentyloxyphenyl)-5-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133244163
5-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-1-(4-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133155989
3-[3-[(4R,5S)-3-(4-cyclopentyloxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid
CID 100607366
(4S,5R)-5-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-cyclopentyloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100606284
methyl 2-[3-[(4R,5S)-3-(4-cyclopentyloxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 100610112
1-(4-cyclopentyloxyphenyl)-5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133244177
(4S,5S)-5-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-1-(4-cyclopentyloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100605558

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-1-(4-cyclopentyloxyphenyl)-5-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?
The IUPAC name of (4R,5S)-1-(4-cyclopentyloxyphenyl)-5-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 100605830) is (4R,5S)-1-(4-cyclopentyloxyphenyl)-5-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione.
What is the SMILES notation for (4R,5S)-1-(4-cyclopentyloxyphenyl)-5-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?
The canonical SMILES for (4R,5S)-1-(4-cyclopentyloxyphenyl)-5-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione is Cc1ccccc1-n1c(C)cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(OC3CCCC3)cc2)c1C.
What is the InChIKey of (4R,5S)-1-(4-cyclopentyloxyphenyl)-5-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?
The InChIKey is AWXOUUQCBLEQJB-CONSDPRKSA-N. The full InChI is InChI=1S/C32H34N4OS/c1-21-10-4-7-14-29(21)35-22(2)20-27(23(35)3)31-30(28-13-8-9-19-33-28)34-32(38)36(31)24-15-17-26(18-16-24)37-25-11-5-6-12-25/h4,7-10,13-20,25,30-31H,5-6,11-12H2,1-3H3,(H,34,38)/t30-,31-/m0/s1.
What are the key properties of (4R,5S)-1-(4-cyclopentyloxyphenyl)-5-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?
(4R,5S)-1-(4-cyclopentyloxyphenyl)-5-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 522.72 g/mol, XLogP of 7.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-1-(4-cyclopentyloxyphenyl)-5-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 100605830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).