N-[4-[(4R,5R)-5-(5-methylfuran-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide

C27H24N4O3S — CID 100534542

IUPACN-[4-[(4R,5R)-5-(5-methylfuran-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide
SMILESCc1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(NC(=O)COc3ccccc3)cc2)o1
InChIInChI=1S/C27H24N4O3S/c1-18-10-15-23(34-18)26-25(22-9-5-6-16-28-22)30-27(35)31(26)20-13-11-19(12-14-20)29-24(32)17-33-21-7-3-2-4-8-21/h2-16,25-26H,17H2,1H3,(H,29,32)(H,30,35)/t25-,26-/m0/s1
InChIKeyDKWVJWOAISSLBI-UIOOFZCWSA-N
MW484.58 g/mol
LogP5.18
Rot. Bonds7

About N-[4-[(4R,5R)-5-(5-methylfuran-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide

N-[4-[(4R,5R)-5-(5-methylfuran-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide (PubChem CID 100534542) has the molecular formula C27H24N4O3S and a molecular weight of 484.58 g/mol. Its IUPAC name is N-[4-[(4R,5R)-5-(5-methylfuran-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide.

Molecular Properties

Compound NameN-[4-[(4R,5R)-5-(5-methylfuran-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide
PubChem CID100534542
Molecular FormulaC27H24N4O3S
Molecular Weight484.58 g/mol
Exact Mass484.16
IUPAC NameN-[4-[(4R,5R)-5-(5-methylfuran-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide
SMILESCc1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(NC(=O)COc3ccccc3)cc2)o1
InChIInChI=1S/C27H24N4O3S/c1-18-10-15-23(34-18)26-25(22-9-5-6-16-28-22)30-27(35)31(26)20-13-11-19(12-14-20)29-24(32)17-33-21-7-3-2-4-8-21/h2-16,25-26H,17H2,1H3,(H,29,32)(H,30,35)/t25-,26-/m0/s1
InChIKeyDKWVJWOAISSLBI-UIOOFZCWSA-N
XLogP5.18
TPSA79.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.58
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(4S,5S)-5-[5-(4-methylphenyl)sulfanylfuran-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide
CID 100536113
N-[4-[(4S,5S)-5-[5-(5-chloro-2-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide
CID 100539821
N-[4-[(4S,5R)-5-[5-(3,4-dichlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide
CID 100539565
methyl 3-[5-[(4R,5R)-3-[4-[(2-phenoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate
CID 100540658
N-[4-[(4R,5R)-5-[5-(3-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide
CID 100540522
4-chloro-3-[5-[(4S,5R)-3-[4-[(2-phenoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid
CID 100539874
2-phenoxy-N-[4-[(4S,5S)-4-pyridin-2-yl-2-sulfanylidene-5-(2,4,5-trimethyl-1-phenylpyrrol-3-yl)imidazolidin-1-yl]phenyl]acetamide
CID 100540262
2-phenoxy-N-[4-[(4S,5S)-4-pyridin-2-yl-2-sulfanylidene-5-thiophen-2-ylimidazolidin-1-yl]phenyl]acetamide
CID 100534579
2-[(4S,5S)-5-(5-methylfuran-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide
CID 100655295
N-[4-[(4S,5R)-5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide
CID 100536446
2-methoxy-N-[4-[(4R,5R)-5-(5-phenylsulfanylfuran-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide
CID 100570945
2-methoxy-N-[2-methyl-4-[(4R,5S)-5-(5-methylfuran-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide
CID 100578542

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4R,5R)-5-(5-methylfuran-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide?
The IUPAC name of N-[4-[(4R,5R)-5-(5-methylfuran-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide (CID 100534542) is N-[4-[(4R,5R)-5-(5-methylfuran-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide.
What is the SMILES notation for N-[4-[(4R,5R)-5-(5-methylfuran-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide?
The canonical SMILES for N-[4-[(4R,5R)-5-(5-methylfuran-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide is Cc1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(NC(=O)COc3ccccc3)cc2)o1.
What is the InChIKey of N-[4-[(4R,5R)-5-(5-methylfuran-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide?
The InChIKey is DKWVJWOAISSLBI-UIOOFZCWSA-N. The full InChI is InChI=1S/C27H24N4O3S/c1-18-10-15-23(34-18)26-25(22-9-5-6-16-28-22)30-27(35)31(26)20-13-11-19(12-14-20)29-24(32)17-33-21-7-3-2-4-8-21/h2-16,25-26H,17H2,1H3,(H,29,32)(H,30,35)/t25-,26-/m0/s1.
What are the key properties of N-[4-[(4R,5R)-5-(5-methylfuran-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide?
N-[4-[(4R,5R)-5-(5-methylfuran-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide has a molecular weight of 484.58 g/mol, XLogP of 5.18, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4R,5R)-5-(5-methylfuran-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide is sourced from PubChem (CID 100534542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).