3-[5-(1-cyclopentylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2,5-dimethylphenyl)propanamide

C28H33N5OS — CID 133209227

IUPAC3-[5-(1-cyclopentylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2,5-dimethylphenyl)propanamide
SMILESCc1ccc(C)c(NC(=O)CCN2C(=S)NC(c3ccccn3)C2c2ccn(C3CCCC3)c2)c1
InChIInChI=1S/C28H33N5OS/c1-19-10-11-20(2)24(17-19)30-25(34)13-16-33-27(21-12-15-32(18-21)22-7-3-4-8-22)26(31-28(33)35)23-9-5-6-14-29-23/h5-6,9-12,14-15,17-18,22,26-27H,3-4,7-8,13,16H2,1-2H3,(H,30,34)(H,31,35)
InChIKeyQCZCFFNEABERGG-UHFFFAOYSA-N
MW487.67 g/mol
LogP5.62
Rot. Bonds7

About 3-[5-(1-cyclopentylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2,5-dimethylphenyl)propanamide

3-[5-(1-cyclopentylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2,5-dimethylphenyl)propanamide (PubChem CID 133209227) has the molecular formula C28H33N5OS and a molecular weight of 487.67 g/mol. Its IUPAC name is 3-[5-(1-cyclopentylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2,5-dimethylphenyl)propanamide.

Molecular Properties

Compound Name3-[5-(1-cyclopentylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2,5-dimethylphenyl)propanamide
PubChem CID133209227
Molecular FormulaC28H33N5OS
Molecular Weight487.67 g/mol
Exact Mass487.24
IUPAC Name3-[5-(1-cyclopentylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2,5-dimethylphenyl)propanamide
SMILESCc1ccc(C)c(NC(=O)CCN2C(=S)NC(c3ccccn3)C2c2ccn(C3CCCC3)c2)c1
InChIInChI=1S/C28H33N5OS/c1-19-10-11-20(2)24(17-19)30-25(34)13-16-33-27(21-12-15-32(18-21)22-7-3-4-8-22)26(31-28(33)35)23-9-5-6-14-29-23/h5-6,9-12,14-15,17-18,22,26-27H,3-4,7-8,13,16H2,1-2H3,(H,30,34)(H,31,35)
InChIKeyQCZCFFNEABERGG-UHFFFAOYSA-N
XLogP5.62
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.67
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(4R,5R)-5-(1-cyclopentylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2,5-dimethylphenyl)propanamide
CID 100707490
3-[(4R,5R)-5-(1-cyclopentylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-methylphenyl)propanamide
CID 100686250
N-(2,5-dimethylphenyl)-3-[(4S,5R)-5-(1-methylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 100707466
N-(2,5-dimethylphenyl)-3-[(4S,5R)-5-(1-phenylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 100707571
3-[(4S,5S)-5-(1-cyclopentylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide
CID 100701190
3-[5-(1-cyclopentylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide
CID 133197844
3-[(4S,5S)-5-(1-cyclopentylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2,5-dimethylphenyl)propanamide
CID 100703472
N-(2,5-dimethylphenyl)-3-[(4R,5R)-5-(5-methylfuran-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 100701951
3-[(4R,5R)-5-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2,5-dimethylphenyl)propanamide
CID 100702981
N-(2,5-dimethylphenyl)-3-[(4S,5S)-4-pyridin-2-yl-2-sulfanylidene-5-thiophen-2-ylimidazolidin-1-yl]propanamide
CID 100701997
5-(1-cyclopentylpyrrol-3-yl)-1-propyl-4-pyridin-2-ylimidazolidine-2-thione
CID 133222002
3-[(4S,5S)-5-(5-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2,5-dimethylphenyl)propanamide
CID 100702166

Frequently Asked Questions

What is the IUPAC name of 3-[5-(1-cyclopentylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2,5-dimethylphenyl)propanamide?
The IUPAC name of 3-[5-(1-cyclopentylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2,5-dimethylphenyl)propanamide (CID 133209227) is 3-[5-(1-cyclopentylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2,5-dimethylphenyl)propanamide.
What is the SMILES notation for 3-[5-(1-cyclopentylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2,5-dimethylphenyl)propanamide?
The canonical SMILES for 3-[5-(1-cyclopentylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2,5-dimethylphenyl)propanamide is Cc1ccc(C)c(NC(=O)CCN2C(=S)NC(c3ccccn3)C2c2ccn(C3CCCC3)c2)c1.
What is the InChIKey of 3-[5-(1-cyclopentylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2,5-dimethylphenyl)propanamide?
The InChIKey is QCZCFFNEABERGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5OS/c1-19-10-11-20(2)24(17-19)30-25(34)13-16-33-27(21-12-15-32(18-21)22-7-3-4-8-22)26(31-28(33)35)23-9-5-6-14-29-23/h5-6,9-12,14-15,17-18,22,26-27H,3-4,7-8,13,16H2,1-2H3,(H,30,34)(H,31,35).
What are the key properties of 3-[5-(1-cyclopentylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2,5-dimethylphenyl)propanamide?
3-[5-(1-cyclopentylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2,5-dimethylphenyl)propanamide has a molecular weight of 487.67 g/mol, XLogP of 5.62, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(1-cyclopentylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2,5-dimethylphenyl)propanamide is sourced from PubChem (CID 133209227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).