2-[(4R,5S)-5-[1-(3-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide

C26H22FN5OS — CID 100661046

IUPAC2-[(4R,5S)-5-[1-(3-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide
SMILESO=C(CN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1cccc(F)c1)Nc1ccccc1
InChIInChI=1S/C26H22FN5OS/c27-18-8-6-11-20(16-18)31-15-7-13-22(31)25-24(21-12-4-5-14-28-21)30-26(34)32(25)17-23(33)29-19-9-2-1-3-10-19/h1-16,24-25H,17H2,(H,29,33)(H,30,34)/t24-,25+/m0/s1
InChIKeyBNVKDBVUHYTYBM-LOSJGSFVSA-N
MW471.56 g/mol
LogP4.62
Rot. Bonds6

About 2-[(4R,5S)-5-[1-(3-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide

2-[(4R,5S)-5-[1-(3-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide (PubChem CID 100661046) has the molecular formula C26H22FN5OS and a molecular weight of 471.56 g/mol. Its IUPAC name is 2-[(4R,5S)-5-[1-(3-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[(4R,5S)-5-[1-(3-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide
PubChem CID100661046
Molecular FormulaC26H22FN5OS
Molecular Weight471.56 g/mol
Exact Mass471.15
IUPAC Name2-[(4R,5S)-5-[1-(3-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide
SMILESO=C(CN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1cccc(F)c1)Nc1ccccc1
InChIInChI=1S/C26H22FN5OS/c27-18-8-6-11-20(16-18)31-15-7-13-22(31)25-24(21-12-4-5-14-28-21)30-26(34)32(25)17-23(33)29-19-9-2-1-3-10-19/h1-16,24-25H,17H2,(H,29,33)(H,30,34)/t24-,25+/m0/s1
InChIKeyBNVKDBVUHYTYBM-LOSJGSFVSA-N
XLogP4.62
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 54.62
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

N-phenyl-2-[(4R,5S)-5-(1-phenylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]acetamide
CID 100660705
2-[5-[1-(3-bromophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide
CID 133208375
methyl 3-[2-[3-(2-anilino-2-oxoethyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate
CID 133208426
3-[(4S,5R)-5-[1-(3-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-methylphenyl)propanamide
CID 100684354
2-[(4S,5R)-5-[1-(4-methylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide
CID 100660807
N-(4-fluorophenyl)-3-[5-(1-phenylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 133208831
3-[2-[(4S,5R)-3-[3-(4-fluoroanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid
CID 100692215
3-[2-[(4R,5R)-3-[3-(4-fluoroanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid
CID 100692227
2-[(4S,5R)-5-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide
CID 100660865
3-[2-[(4R,5S)-3-(3-anilino-3-oxopropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid
CID 100669503
N-(4-fluorophenyl)-3-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]imidazolidin-1-yl]propanamide
CID 100691699
3-[(4R,5R)-5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide
CID 100666166

Frequently Asked Questions

What is the IUPAC name of 2-[(4R,5S)-5-[1-(3-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide?
The IUPAC name of 2-[(4R,5S)-5-[1-(3-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide (CID 100661046) is 2-[(4R,5S)-5-[1-(3-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide.
What is the SMILES notation for 2-[(4R,5S)-5-[1-(3-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide?
The canonical SMILES for 2-[(4R,5S)-5-[1-(3-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide is O=C(CN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1cccc(F)c1)Nc1ccccc1.
What is the InChIKey of 2-[(4R,5S)-5-[1-(3-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide?
The InChIKey is BNVKDBVUHYTYBM-LOSJGSFVSA-N. The full InChI is InChI=1S/C26H22FN5OS/c27-18-8-6-11-20(16-18)31-15-7-13-22(31)25-24(21-12-4-5-14-28-21)30-26(34)32(25)17-23(33)29-19-9-2-1-3-10-19/h1-16,24-25H,17H2,(H,29,33)(H,30,34)/t24-,25+/m0/s1.
What are the key properties of 2-[(4R,5S)-5-[1-(3-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide?
2-[(4R,5S)-5-[1-(3-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide has a molecular weight of 471.56 g/mol, XLogP of 4.62, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R,5S)-5-[1-(3-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide is sourced from PubChem (CID 100661046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).