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

C28H28N6OS — CID 133209098

IUPACN-(2,5-dimethylphenyl)-3-[4-pyridin-2-yl-5-(1-pyridin-4-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]propanamide
SMILESCc1ccc(C)c(NC(=O)CCN2C(=S)NC(c3ccccn3)C2c2cccn2-c2ccncc2)c1
InChIInChI=1S/C28H28N6OS/c1-19-8-9-20(2)23(18-19)31-25(35)12-17-34-27(26(32-28(34)36)22-6-3-4-13-30-22)24-7-5-16-33(24)21-10-14-29-15-11-21/h3-11,13-16,18,26-27H,12,17H2,1-2H3,(H,31,35)(H,32,36)
InChIKeyXIMAFXWYJVZGDO-UHFFFAOYSA-N
MW496.64 g/mol
LogP4.89
Rot. Bonds7

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

N-(2,5-dimethylphenyl)-3-[4-pyridin-2-yl-5-(1-pyridin-4-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]propanamide (PubChem CID 133209098) has the molecular formula C28H28N6OS and a molecular weight of 496.64 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-3-[4-pyridin-2-yl-5-(1-pyridin-4-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]propanamide.

Molecular Properties

Compound NameN-(2,5-dimethylphenyl)-3-[4-pyridin-2-yl-5-(1-pyridin-4-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]propanamide
PubChem CID133209098
Molecular FormulaC28H28N6OS
Molecular Weight496.64 g/mol
Exact Mass496.20
IUPAC NameN-(2,5-dimethylphenyl)-3-[4-pyridin-2-yl-5-(1-pyridin-4-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]propanamide
SMILESCc1ccc(C)c(NC(=O)CCN2C(=S)NC(c3ccccn3)C2c2cccn2-c2ccncc2)c1
InChIInChI=1S/C28H28N6OS/c1-19-8-9-20(2)23(18-19)31-25(35)12-17-34-27(26(32-28(34)36)22-6-3-4-13-30-22)24-7-5-16-33(24)21-10-14-29-15-11-21/h3-11,13-16,18,26-27H,12,17H2,1-2H3,(H,31,35)(H,32,36)
InChIKeyXIMAFXWYJVZGDO-UHFFFAOYSA-N
XLogP4.89
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.64
LogP ≤ 54.89
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-(2,5-dimethylphenyl)-3-[(4R,5S)-4-pyridin-2-yl-5-(1-pyridin-4-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 100702802
N-(2,5-dimethylphenyl)-3-[(4S,5S)-5-[1-(4-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 100706079
N-(2,5-dimethylphenyl)-3-[(4S,5R)-5-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 100706486
N-(2-methylphenyl)-3-[(4R,5S)-4-pyridin-2-yl-5-(1-pyridin-4-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 100720824
N-(2,5-dimethylphenyl)-3-[(4S,5S)-5-[1-(4-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 100706202
methyl 4-[2-[(4S,5R)-3-[3-(2,5-dimethylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate
CID 100707901
3-[(4R,5R)-5-[1-(3-chlorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2,5-dimethylphenyl)propanamide
CID 100703100
N-(2,5-dimethylphenyl)-3-[(4S,5S)-5-[1-(2-methylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 100705819
N-(2,5-dimethylphenyl)-3-[(4R,5R)-5-[1-(4-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 100706436
3-[5-[1-(3-bromophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2,5-dimethylphenyl)propanamide
CID 133209186
N-(4-methylphenyl)-3-[4-pyridin-2-yl-5-(1-pyridin-4-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 133208593
methyl 3-[2-[(4S,5S)-3-[3-(2,5-dimethylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate
CID 100707854

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylphenyl)-3-[4-pyridin-2-yl-5-(1-pyridin-4-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]propanamide?
The IUPAC name of N-(2,5-dimethylphenyl)-3-[4-pyridin-2-yl-5-(1-pyridin-4-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]propanamide (CID 133209098) is N-(2,5-dimethylphenyl)-3-[4-pyridin-2-yl-5-(1-pyridin-4-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]propanamide.
What is the SMILES notation for N-(2,5-dimethylphenyl)-3-[4-pyridin-2-yl-5-(1-pyridin-4-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]propanamide?
The canonical SMILES for N-(2,5-dimethylphenyl)-3-[4-pyridin-2-yl-5-(1-pyridin-4-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]propanamide is Cc1ccc(C)c(NC(=O)CCN2C(=S)NC(c3ccccn3)C2c2cccn2-c2ccncc2)c1.
What is the InChIKey of N-(2,5-dimethylphenyl)-3-[4-pyridin-2-yl-5-(1-pyridin-4-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]propanamide?
The InChIKey is XIMAFXWYJVZGDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6OS/c1-19-8-9-20(2)23(18-19)31-25(35)12-17-34-27(26(32-28(34)36)22-6-3-4-13-30-22)24-7-5-16-33(24)21-10-14-29-15-11-21/h3-11,13-16,18,26-27H,12,17H2,1-2H3,(H,31,35)(H,32,36).
What are the key properties of N-(2,5-dimethylphenyl)-3-[4-pyridin-2-yl-5-(1-pyridin-4-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]propanamide?
N-(2,5-dimethylphenyl)-3-[4-pyridin-2-yl-5-(1-pyridin-4-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]propanamide has a molecular weight of 496.64 g/mol, XLogP of 4.89, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethylphenyl)-3-[4-pyridin-2-yl-5-(1-pyridin-4-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]propanamide is sourced from PubChem (CID 133209098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).