N-phenyl-2-[(4R,5S)-5-(1-phenylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]acetamide

C26H23N5OS — CID 100660705

IUPACN-phenyl-2-[(4R,5S)-5-(1-phenylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]acetamide
SMILESO=C(CN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1ccccc1)Nc1ccccc1
InChIInChI=1S/C26H23N5OS/c32-23(28-19-10-3-1-4-11-19)18-31-25(24(29-26(31)33)21-14-7-8-16-27-21)22-15-9-17-30(22)20-12-5-2-6-13-20/h1-17,24-25H,18H2,(H,28,32)(H,29,33)/t24-,25+/m0/s1
InChIKeyNJZFICGDCOVXOT-LOSJGSFVSA-N
MW453.57 g/mol
LogP4.48
Rot. Bonds6

About N-phenyl-2-[(4R,5S)-5-(1-phenylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]acetamide

N-phenyl-2-[(4R,5S)-5-(1-phenylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]acetamide (PubChem CID 100660705) has the molecular formula C26H23N5OS and a molecular weight of 453.57 g/mol. Its IUPAC name is N-phenyl-2-[(4R,5S)-5-(1-phenylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]acetamide.

Molecular Properties

Compound NameN-phenyl-2-[(4R,5S)-5-(1-phenylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]acetamide
PubChem CID100660705
Molecular FormulaC26H23N5OS
Molecular Weight453.57 g/mol
Exact Mass453.16
IUPAC NameN-phenyl-2-[(4R,5S)-5-(1-phenylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]acetamide
SMILESO=C(CN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1ccccc1)Nc1ccccc1
InChIInChI=1S/C26H23N5OS/c32-23(28-19-10-3-1-4-11-19)18-31-25(24(29-26(31)33)21-14-7-8-16-27-21)22-15-9-17-30(22)20-12-5-2-6-13-20/h1-17,24-25H,18H2,(H,28,32)(H,29,33)/t24-,25+/m0/s1
InChIKeyNJZFICGDCOVXOT-LOSJGSFVSA-N
XLogP4.48
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.57
LogP ≤ 54.48
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

2-[(4S,5R)-5-[1-(4-methylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide
CID 100660807
2-[(4S,5R)-5-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide
CID 100660865
2-[(4R,5S)-5-[1-(3-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide
CID 100661046
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
N-phenyl-3-[(4R,5S)-4-pyridin-2-yl-5-(1-pyridin-4-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 100665885
N-(4-fluorophenyl)-3-[5-(1-phenylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 133208831
2-[(4R,5R)-5-[1-(5-methyl-2-pyridinyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide
CID 100656309
2-[(4S,5R)-5-[1-(2-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide
CID 100656813
N-(4-methylphenyl)-3-[(4S,5S)-5-(1-phenylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 100684085
2-[(4S,5S)-5-(1-cyclopentylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide
CID 100657413
3-[2-[(4R,5S)-3-(3-anilino-3-oxopropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid
CID 100669503

Frequently Asked Questions

What is the IUPAC name of N-phenyl-2-[(4R,5S)-5-(1-phenylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]acetamide?
The IUPAC name of N-phenyl-2-[(4R,5S)-5-(1-phenylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]acetamide (CID 100660705) is N-phenyl-2-[(4R,5S)-5-(1-phenylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]acetamide.
What is the SMILES notation for N-phenyl-2-[(4R,5S)-5-(1-phenylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]acetamide?
The canonical SMILES for N-phenyl-2-[(4R,5S)-5-(1-phenylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]acetamide is O=C(CN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1ccccc1)Nc1ccccc1.
What is the InChIKey of N-phenyl-2-[(4R,5S)-5-(1-phenylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]acetamide?
The InChIKey is NJZFICGDCOVXOT-LOSJGSFVSA-N. The full InChI is InChI=1S/C26H23N5OS/c32-23(28-19-10-3-1-4-11-19)18-31-25(24(29-26(31)33)21-14-7-8-16-27-21)22-15-9-17-30(22)20-12-5-2-6-13-20/h1-17,24-25H,18H2,(H,28,32)(H,29,33)/t24-,25+/m0/s1.
What are the key properties of N-phenyl-2-[(4R,5S)-5-(1-phenylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]acetamide?
N-phenyl-2-[(4R,5S)-5-(1-phenylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]acetamide has a molecular weight of 453.57 g/mol, XLogP of 4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-2-[(4R,5S)-5-(1-phenylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]acetamide is sourced from PubChem (CID 100660705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).