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

C26H28FN5OS — CID 100701190

IUPAC3-[(4S,5S)-5-(1-cyclopentylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide
SMILESO=C(CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccn(C2CCCC2)c1)Nc1ccccc1F
InChIInChI=1S/C26H28FN5OS/c27-20-9-3-4-10-21(20)29-23(33)13-16-32-25(18-12-15-31(17-18)19-7-1-2-8-19)24(30-26(32)34)22-11-5-6-14-28-22/h3-6,9-12,14-15,17,19,24-25H,1-2,7-8,13,16H2,(H,29,33)(H,30,34)/t24-,25+/m1/s1
InChIKeyQKXJMPHPUSDTPC-RPBOFIJWSA-N
MW477.61 g/mol
LogP5.14
Rot. Bonds7

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

3-[(4S,5S)-5-(1-cyclopentylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide (PubChem CID 100701190) has the molecular formula C26H28FN5OS and a molecular weight of 477.61 g/mol. Its IUPAC name is 3-[(4S,5S)-5-(1-cyclopentylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide.

Molecular Properties

Compound Name3-[(4S,5S)-5-(1-cyclopentylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide
PubChem CID100701190
Molecular FormulaC26H28FN5OS
Molecular Weight477.61 g/mol
Exact Mass477.20
IUPAC Name3-[(4S,5S)-5-(1-cyclopentylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide
SMILESO=C(CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccn(C2CCCC2)c1)Nc1ccccc1F
InChIInChI=1S/C26H28FN5OS/c27-20-9-3-4-10-21(20)29-23(33)13-16-32-25(18-12-15-31(17-18)19-7-1-2-8-19)24(30-26(32)34)22-11-5-6-14-28-22/h3-6,9-12,14-15,17,19,24-25H,1-2,7-8,13,16H2,(H,29,33)(H,30,34)/t24-,25+/m1/s1
InChIKeyQKXJMPHPUSDTPC-RPBOFIJWSA-N
XLogP5.14
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.61
LogP ≤ 55.14
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-[5-(1-cyclopentylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide
CID 133197844
N-(2-fluorophenyl)-3-[(4S,5R)-5-(1-phenylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 100701301
3-[(4R,5R)-5-(1-cyclopentylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2,5-dimethylphenyl)propanamide
CID 100707490
3-[5-(1-cyclopentylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2,5-dimethylphenyl)propanamide
CID 133209227
3-[(4R,5R)-5-(1-cyclopentylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-methylphenyl)propanamide
CID 100686250
5-(1-cyclopentylpyrrol-3-yl)-1-propyl-4-pyridin-2-ylimidazolidine-2-thione
CID 133222002
3-[(4S,5R)-5-(1-ethylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide
CID 100701106
N-(2-fluorophenyl)-3-[(4R,5R)-5-(furan-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 100694748
N-(2-fluorophenyl)-3-[(4R,5R)-5-(5-phenylfuran-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 100700248
N-(2-fluorophenyl)-3-[(4R,5S)-5-(1-phenylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 100699242
N-(2-fluorophenyl)-3-[(4R,5S)-4-pyridin-2-yl-5-(1-pyridin-2-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 100695186
N-(2-fluorophenyl)-3-[(4R,5S)-5-[1-(2-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 100699449

Frequently Asked Questions

What is the IUPAC name of 3-[(4S,5S)-5-(1-cyclopentylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide?
The IUPAC name of 3-[(4S,5S)-5-(1-cyclopentylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide (CID 100701190) is 3-[(4S,5S)-5-(1-cyclopentylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide.
What is the SMILES notation for 3-[(4S,5S)-5-(1-cyclopentylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide?
The canonical SMILES for 3-[(4S,5S)-5-(1-cyclopentylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide is O=C(CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccn(C2CCCC2)c1)Nc1ccccc1F.
What is the InChIKey of 3-[(4S,5S)-5-(1-cyclopentylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide?
The InChIKey is QKXJMPHPUSDTPC-RPBOFIJWSA-N. The full InChI is InChI=1S/C26H28FN5OS/c27-20-9-3-4-10-21(20)29-23(33)13-16-32-25(18-12-15-31(17-18)19-7-1-2-8-19)24(30-26(32)34)22-11-5-6-14-28-22/h3-6,9-12,14-15,17,19,24-25H,1-2,7-8,13,16H2,(H,29,33)(H,30,34)/t24-,25+/m1/s1.
What are the key properties of 3-[(4S,5S)-5-(1-cyclopentylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide?
3-[(4S,5S)-5-(1-cyclopentylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide has a molecular weight of 477.61 g/mol, XLogP of 5.14, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4S,5S)-5-(1-cyclopentylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide is sourced from PubChem (CID 100701190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).