1-(4-cyclopentyloxyphenyl)-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione

C29H29N5OS — CID 133244141

IUPAC1-(4-cyclopentyloxyphenyl)-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione
SMILESS=C1NC(c2ccccn2)C(c2cccn2Cc2cccnc2)N1c1ccc(OC2CCCC2)cc1
InChIInChI=1S/C29H29N5OS/c36-29-32-27(25-10-3-4-17-31-25)28(26-11-6-18-33(26)20-21-7-5-16-30-19-21)34(29)22-12-14-24(15-13-22)35-23-8-1-2-9-23/h3-7,10-19,23,27-28H,1-2,8-9,20H2,(H,32,36)
InChIKeyXSTGUDIZRITAMA-UHFFFAOYSA-N
MW495.65 g/mol
LogP5.82
Rot. Bonds7

About 1-(4-cyclopentyloxyphenyl)-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione

1-(4-cyclopentyloxyphenyl)-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione (PubChem CID 133244141) has the molecular formula C29H29N5OS and a molecular weight of 495.65 g/mol. Its IUPAC name is 1-(4-cyclopentyloxyphenyl)-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione.

Molecular Properties

Compound Name1-(4-cyclopentyloxyphenyl)-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione
PubChem CID133244141
Molecular FormulaC29H29N5OS
Molecular Weight495.65 g/mol
Exact Mass495.21
IUPAC Name1-(4-cyclopentyloxyphenyl)-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione
SMILESS=C1NC(c2ccccn2)C(c2cccn2Cc2cccnc2)N1c1ccc(OC2CCCC2)cc1
InChIInChI=1S/C29H29N5OS/c36-29-32-27(25-10-3-4-17-31-25)28(26-11-6-18-33(26)20-21-7-5-16-30-19-21)34(29)22-12-14-24(15-13-22)35-23-8-1-2-9-23/h3-7,10-19,23,27-28H,1-2,8-9,20H2,(H,32,36)
InChIKeyXSTGUDIZRITAMA-UHFFFAOYSA-N
XLogP5.82
TPSA55.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.65
LogP ≤ 55.82
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

1-(4-morpholin-4-ylphenyl)-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione
CID 133156646
1-[4-(dimethylamino)phenyl]-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione
CID 133156475
(4R,5S)-5-(1-cyclohexylpyrrol-2-yl)-1-(4-cyclopentyloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100607743
1-(4-cyclopentyloxyphenyl)-5-[1-(4-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133244217
5-[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]-1-(4-cyclopentyloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133244226
(4S,5R)-1-(4-cyclopentyloxyphenyl)-5-[1-(2-methylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100607838
1-[3-chloro-4-(2-methoxyethoxy)phenyl]-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione
CID 133157158
(4R,5S)-1-(4-cyclopentyloxyphenyl)-5-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100607929
(4S,5S)-1-(4-cyclopentyloxyphenyl)-5-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100607913
N-[2-methoxy-5-[(4R,5S)-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide
CID 100591808
1-(2-hydroxyethyl)-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione
CID 133181898
N-[2-methyl-4-[(4R,5S)-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide
CID 100637207

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclopentyloxyphenyl)-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione?
The IUPAC name of 1-(4-cyclopentyloxyphenyl)-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione (CID 133244141) is 1-(4-cyclopentyloxyphenyl)-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione.
What is the SMILES notation for 1-(4-cyclopentyloxyphenyl)-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione?
The canonical SMILES for 1-(4-cyclopentyloxyphenyl)-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione is S=C1NC(c2ccccn2)C(c2cccn2Cc2cccnc2)N1c1ccc(OC2CCCC2)cc1.
What is the InChIKey of 1-(4-cyclopentyloxyphenyl)-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione?
The InChIKey is XSTGUDIZRITAMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5OS/c36-29-32-27(25-10-3-4-17-31-25)28(26-11-6-18-33(26)20-21-7-5-16-30-19-21)34(29)22-12-14-24(15-13-22)35-23-8-1-2-9-23/h3-7,10-19,23,27-28H,1-2,8-9,20H2,(H,32,36).
What are the key properties of 1-(4-cyclopentyloxyphenyl)-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione?
1-(4-cyclopentyloxyphenyl)-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione has a molecular weight of 495.65 g/mol, XLogP of 5.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyclopentyloxyphenyl)-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione is sourced from PubChem (CID 133244141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).