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

C28H32N4OS — CID 100604629

IUPAC(4S,5R)-1-(4-cyclopentyloxyphenyl)-5-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione
SMILESCc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(OC3CCCC3)cc2)c(C)n1C1CC1
InChIInChI=1S/C28H32N4OS/c1-18-17-24(19(2)31(18)20-10-11-20)27-26(25-9-5-6-16-29-25)30-28(34)32(27)21-12-14-23(15-13-21)33-22-7-3-4-8-22/h5-6,9,12-17,20,22,26-27H,3-4,7-8,10-11H2,1-2H3,(H,30,34)/t26-,27-/m1/s1
InChIKeyVTWKGYXOQSOWCX-KAYWLYCHSA-N
MW472.66 g/mol
LogP6.33
Rot. Bonds6

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

(4S,5R)-1-(4-cyclopentyloxyphenyl)-5-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 100604629) has the molecular formula C28H32N4OS and a molecular weight of 472.66 g/mol. Its IUPAC name is (4S,5R)-1-(4-cyclopentyloxyphenyl)-5-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

Compound Name(4S,5R)-1-(4-cyclopentyloxyphenyl)-5-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione
PubChem CID100604629
Molecular FormulaC28H32N4OS
Molecular Weight472.66 g/mol
Exact Mass472.23
IUPAC Name(4S,5R)-1-(4-cyclopentyloxyphenyl)-5-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione
SMILESCc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(OC3CCCC3)cc2)c(C)n1C1CC1
InChIInChI=1S/C28H32N4OS/c1-18-17-24(19(2)31(18)20-10-11-20)27-26(25-9-5-6-16-29-25)30-28(34)32(27)21-12-14-23(15-13-21)33-22-7-3-4-8-22/h5-6,9,12-17,20,22,26-27H,3-4,7-8,10-11H2,1-2H3,(H,30,34)/t26-,27-/m1/s1
InChIKeyVTWKGYXOQSOWCX-KAYWLYCHSA-N
XLogP6.33
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.66
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4S,5S)-5-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-1-(4-cyclopentyloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100605558
(4S,5S)-5-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-1-(4-cyclopentyloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100605600
(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
5-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-1-(4-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133157843
(4R,5S)-1-(4-cyclopentyloxyphenyl)-5-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100605830
(4S,5R)-5-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-cyclopentyloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100606284
1-(4-cyclopentyloxyphenyl)-5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133244177
1-(4-cyclopentyloxyphenyl)-5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133244202
(4R,5R)-1-(4-cyclopentyloxyphenyl)-5-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100606791
(4S,5S)-1-(4-cyclopentyloxyphenyl)-5-[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100607630
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)-1-(4-cyclopentyloxyphenyl)-5-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione?
The IUPAC name of (4S,5R)-1-(4-cyclopentyloxyphenyl)-5-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione (CID 100604629) is (4S,5R)-1-(4-cyclopentyloxyphenyl)-5-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione.
What is the SMILES notation for (4S,5R)-1-(4-cyclopentyloxyphenyl)-5-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione?
The canonical SMILES for (4S,5R)-1-(4-cyclopentyloxyphenyl)-5-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione is Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(OC3CCCC3)cc2)c(C)n1C1CC1.
What is the InChIKey of (4S,5R)-1-(4-cyclopentyloxyphenyl)-5-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione?
The InChIKey is VTWKGYXOQSOWCX-KAYWLYCHSA-N. The full InChI is InChI=1S/C28H32N4OS/c1-18-17-24(19(2)31(18)20-10-11-20)27-26(25-9-5-6-16-29-25)30-28(34)32(27)21-12-14-23(15-13-21)33-22-7-3-4-8-22/h5-6,9,12-17,20,22,26-27H,3-4,7-8,10-11H2,1-2H3,(H,30,34)/t26-,27-/m1/s1.
What are the key properties of (4S,5R)-1-(4-cyclopentyloxyphenyl)-5-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione?
(4S,5R)-1-(4-cyclopentyloxyphenyl)-5-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 472.66 g/mol, XLogP of 6.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-1-(4-cyclopentyloxyphenyl)-5-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 100604629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).