N-(2-methylphenyl)-3-[5-(1-methylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide

C23H25N5OS — CID 133209676

IUPACN-(2-methylphenyl)-3-[5-(1-methylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
SMILESCc1ccccc1NC(=O)CCN1C(=S)NC(c2ccccn2)C1c1cccn1C
InChIInChI=1S/C23H25N5OS/c1-16-8-3-4-9-17(16)25-20(29)12-15-28-22(19-11-7-14-27(19)2)21(26-23(28)30)18-10-5-6-13-24-18/h3-11,13-14,21-22H,12,15H2,1-2H3,(H,25,29)(H,26,30)
InChIKeyYLEQSAFIYJVDKI-UHFFFAOYSA-N
MW419.55 g/mol
LogP3.73
Rot. Bonds6

About N-(2-methylphenyl)-3-[5-(1-methylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide

N-(2-methylphenyl)-3-[5-(1-methylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide (PubChem CID 133209676) has the molecular formula C23H25N5OS and a molecular weight of 419.55 g/mol. Its IUPAC name is N-(2-methylphenyl)-3-[5-(1-methylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide.

Molecular Properties

Compound NameN-(2-methylphenyl)-3-[5-(1-methylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
PubChem CID133209676
Molecular FormulaC23H25N5OS
Molecular Weight419.55 g/mol
Exact Mass419.18
IUPAC NameN-(2-methylphenyl)-3-[5-(1-methylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
SMILESCc1ccccc1NC(=O)CCN1C(=S)NC(c2ccccn2)C1c1cccn1C
InChIInChI=1S/C23H25N5OS/c1-16-8-3-4-9-17(16)25-20(29)12-15-28-22(19-11-7-14-27(19)2)21(26-23(28)30)18-10-5-6-13-24-18/h3-11,13-14,21-22H,12,15H2,1-2H3,(H,25,29)(H,26,30)
InChIKeyYLEQSAFIYJVDKI-UHFFFAOYSA-N
XLogP3.73
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 53.73
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-[(4R,5S)-5-(1-methylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide
CID 100730517
N-(2-methylphenyl)-3-[(4S,5S)-5-(1-phenylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 100724052
N-(2-methylphenyl)-3-[(4R,5S)-4-pyridin-2-yl-5-(1-pyridin-4-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 100720824
3-[(4R,5S)-5-(1-methylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide
CID 100668805
3-[(4R,5S)-5-(1-cyclohexylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methylphenyl)propanamide
CID 100724010
3-[5-[1-(2-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methylphenyl)propanamide
CID 133209684
4-[2-[3-[3-(2-methylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid
CID 133209694
3-[(4R,5R)-5-[1-(3-chlorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methylphenyl)propanamide
CID 100721166
3-[(4S,5S)-5-[1-(4-chloro-3-methylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methylphenyl)propanamide
CID 100724744
N-(2-methylphenyl)-3-[(4R,5R)-5-[1-(4-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 100724661
N-(2-methylphenyl)-3-[(4R,5S)-5-[1-(4-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 100724681
N-(2-methylphenyl)-3-[(4R,5S)-5-(5-methyl-1H-pyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 100725964

Frequently Asked Questions

What is the IUPAC name of N-(2-methylphenyl)-3-[5-(1-methylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide?
The IUPAC name of N-(2-methylphenyl)-3-[5-(1-methylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide (CID 133209676) is N-(2-methylphenyl)-3-[5-(1-methylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide.
What is the SMILES notation for N-(2-methylphenyl)-3-[5-(1-methylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide?
The canonical SMILES for N-(2-methylphenyl)-3-[5-(1-methylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide is Cc1ccccc1NC(=O)CCN1C(=S)NC(c2ccccn2)C1c1cccn1C.
What is the InChIKey of N-(2-methylphenyl)-3-[5-(1-methylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide?
The InChIKey is YLEQSAFIYJVDKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5OS/c1-16-8-3-4-9-17(16)25-20(29)12-15-28-22(19-11-7-14-27(19)2)21(26-23(28)30)18-10-5-6-13-24-18/h3-11,13-14,21-22H,12,15H2,1-2H3,(H,25,29)(H,26,30).
What are the key properties of N-(2-methylphenyl)-3-[5-(1-methylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide?
N-(2-methylphenyl)-3-[5-(1-methylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide has a molecular weight of 419.55 g/mol, XLogP of 3.73, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylphenyl)-3-[5-(1-methylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide is sourced from PubChem (CID 133209676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).