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

C31H38N4OS — CID 100605600

IUPAC(4S,5S)-5-(1-cyclohexyl-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)n1C1CCCCC1
InChIInChI=1S/C31H38N4OS/c1-21-20-27(22(2)34(21)23-10-4-3-5-11-23)30-29(28-14-8-9-19-32-28)33-31(37)35(30)24-15-17-26(18-16-24)36-25-12-6-7-13-25/h8-9,14-20,23,25,29-30H,3-7,10-13H2,1-2H3,(H,33,37)/t29-,30+/m1/s1
InChIKeyDRQWPBSAOBDUDG-IHLOFXLRSA-N
MW514.74 g/mol
LogP7.50
Rot. Bonds6

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

(4S,5S)-5-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-1-(4-cyclopentyloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 100605600) has the molecular formula C31H38N4OS and a molecular weight of 514.74 g/mol. Its IUPAC name is (4S,5S)-5-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-1-(4-cyclopentyloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

Compound Name(4S,5S)-5-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-1-(4-cyclopentyloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
PubChem CID100605600
Molecular FormulaC31H38N4OS
Molecular Weight514.74 g/mol
Exact Mass514.28
IUPAC Name(4S,5S)-5-(1-cyclohexyl-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)n1C1CCCCC1
InChIInChI=1S/C31H38N4OS/c1-21-20-27(22(2)34(21)23-10-4-3-5-11-23)30-29(28-14-8-9-19-32-28)33-31(37)35(30)24-15-17-26(18-16-24)36-25-12-6-7-13-25/h8-9,14-20,23,25,29-30H,3-7,10-13H2,1-2H3,(H,33,37)/t29-,30+/m1/s1
InChIKeyDRQWPBSAOBDUDG-IHLOFXLRSA-N
XLogP7.50
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.74
LogP ≤ 57.50
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,5R)-1-(4-cyclopentyloxyphenyl)-5-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100604629
(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
(4S,5R)-5-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-cyclopentyloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100606284
(4R,5S)-1-(4-cyclopentyloxyphenyl)-5-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100605830
5-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-1-(4-propan-2-ylphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133158752
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

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-1-(4-cyclopentyloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?
The IUPAC name of (4S,5S)-5-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-1-(4-cyclopentyloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione (CID 100605600) is (4S,5S)-5-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-1-(4-cyclopentyloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione.
What is the SMILES notation for (4S,5S)-5-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-1-(4-cyclopentyloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?
The canonical SMILES for (4S,5S)-5-(1-cyclohexyl-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)n1C1CCCCC1.
What is the InChIKey of (4S,5S)-5-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-1-(4-cyclopentyloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?
The InChIKey is DRQWPBSAOBDUDG-IHLOFXLRSA-N. The full InChI is InChI=1S/C31H38N4OS/c1-21-20-27(22(2)34(21)23-10-4-3-5-11-23)30-29(28-14-8-9-19-32-28)33-31(37)35(30)24-15-17-26(18-16-24)36-25-12-6-7-13-25/h8-9,14-20,23,25,29-30H,3-7,10-13H2,1-2H3,(H,33,37)/t29-,30+/m1/s1.
What are the key properties of (4S,5S)-5-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-1-(4-cyclopentyloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?
(4S,5S)-5-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-1-(4-cyclopentyloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 514.74 g/mol, XLogP of 7.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-5-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-1-(4-cyclopentyloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 100605600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).