3-[5-(1,5-dimethylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide

C27H27N5OS — CID 133197728

IUPAC3-[5-(1,5-dimethylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide
SMILESCc1ccc(C2C(c3ccccn3)NC(=S)N2CCC(=O)Nc2cccc3ccccc23)n1C
InChIInChI=1S/C27H27N5OS/c1-18-13-14-23(31(18)2)26-25(22-11-5-6-16-28-22)30-27(34)32(26)17-15-24(33)29-21-12-7-9-19-8-3-4-10-20(19)21/h3-14,16,25-26H,15,17H2,1-2H3,(H,29,33)(H,30,34)
InChIKeyVTRIDHAXJUBPJH-UHFFFAOYSA-N
MW469.61 g/mol
LogP4.88
Rot. Bonds6

About 3-[5-(1,5-dimethylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide

3-[5-(1,5-dimethylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide (PubChem CID 133197728) has the molecular formula C27H27N5OS and a molecular weight of 469.61 g/mol. Its IUPAC name is 3-[5-(1,5-dimethylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide.

Molecular Properties

Compound Name3-[5-(1,5-dimethylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide
PubChem CID133197728
Molecular FormulaC27H27N5OS
Molecular Weight469.61 g/mol
Exact Mass469.19
IUPAC Name3-[5-(1,5-dimethylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide
SMILESCc1ccc(C2C(c3ccccn3)NC(=S)N2CCC(=O)Nc2cccc3ccccc23)n1C
InChIInChI=1S/C27H27N5OS/c1-18-13-14-23(31(18)2)26-25(22-11-5-6-16-28-22)30-27(34)32(26)17-15-24(33)29-21-12-7-9-19-8-3-4-10-20(19)21/h3-14,16,25-26H,15,17H2,1-2H3,(H,29,33)(H,30,34)
InChIKeyVTRIDHAXJUBPJH-UHFFFAOYSA-N
XLogP4.88
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.61
LogP ≤ 54.88
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-(1,5-dimethylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide
CID 133244416
3-[(4R,5S)-5-(1-methylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide
CID 100730517
3-[(4R,5S)-5-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide
CID 100732713
3-[(4S,5R)-5-[1-(5-methyl-2-pyridinyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide
CID 100727394
3-[(4R,5R)-5-[1-(4-hydroxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide
CID 100731072
3-[5-(5-methylfuran-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide
CID 133197692
N-naphthalen-1-yl-3-[(4R,5R)-4-pyridin-2-yl-5-(1-pyridin-3-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 100726942
3-[(4S,5R)-5-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide
CID 100730753
3-[(4S,5S)-5-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide
CID 100730745
3-[(4R,5R)-5-[1-(4-chloro-3-methylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide
CID 100731337
3-[(4R,5S)-5-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide
CID 100729050
3-[5-(1-cyclopentylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide
CID 133197733

Frequently Asked Questions

What is the IUPAC name of 3-[5-(1,5-dimethylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide?
The IUPAC name of 3-[5-(1,5-dimethylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide (CID 133197728) is 3-[5-(1,5-dimethylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide.
What is the SMILES notation for 3-[5-(1,5-dimethylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide?
The canonical SMILES for 3-[5-(1,5-dimethylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide is Cc1ccc(C2C(c3ccccn3)NC(=S)N2CCC(=O)Nc2cccc3ccccc23)n1C.
What is the InChIKey of 3-[5-(1,5-dimethylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide?
The InChIKey is VTRIDHAXJUBPJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5OS/c1-18-13-14-23(31(18)2)26-25(22-11-5-6-16-28-22)30-27(34)32(26)17-15-24(33)29-21-12-7-9-19-8-3-4-10-20(19)21/h3-14,16,25-26H,15,17H2,1-2H3,(H,29,33)(H,30,34).
What are the key properties of 3-[5-(1,5-dimethylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide?
3-[5-(1,5-dimethylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide has a molecular weight of 469.61 g/mol, XLogP of 4.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(1,5-dimethylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide is sourced from PubChem (CID 133197728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).