N-phenyl-3-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidin-1-yl]propanamide

C24H27N5OS — CID 100666821

IUPACN-phenyl-3-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidin-1-yl]propanamide
SMILESCc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccccc2)c(C)n1C
InChIInChI=1S/C24H27N5OS/c1-16-15-19(17(2)28(16)3)23-22(20-11-7-8-13-25-20)27-24(31)29(23)14-12-21(30)26-18-9-5-4-6-10-18/h4-11,13,15,22-23H,12,14H2,1-3H3,(H,26,30)(H,27,31)/t22-,23-/m1/s1
InChIKeyWFBYSOHISLWAAE-DHIUTWEWSA-N
MW433.58 g/mol
LogP4.04
Rot. Bonds6

About N-phenyl-3-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidin-1-yl]propanamide

N-phenyl-3-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidin-1-yl]propanamide (PubChem CID 100666821) has the molecular formula C24H27N5OS and a molecular weight of 433.58 g/mol. Its IUPAC name is N-phenyl-3-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidin-1-yl]propanamide.

Molecular Properties

Compound NameN-phenyl-3-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidin-1-yl]propanamide
PubChem CID100666821
Molecular FormulaC24H27N5OS
Molecular Weight433.58 g/mol
Exact Mass433.19
IUPAC NameN-phenyl-3-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidin-1-yl]propanamide
SMILESCc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccccc2)c(C)n1C
InChIInChI=1S/C24H27N5OS/c1-16-15-19(17(2)28(16)3)23-22(20-11-7-8-13-25-20)27-24(31)29(23)14-12-21(30)26-18-9-5-4-6-10-18/h4-11,13,15,22-23H,12,14H2,1-3H3,(H,26,30)(H,27,31)/t22-,23-/m1/s1
InChIKeyWFBYSOHISLWAAE-DHIUTWEWSA-N
XLogP4.04
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.58
LogP ≤ 54.04
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

N-phenyl-2-[(4R,5S)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidin-1-yl]acetamide
CID 100657651
3-[5-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide
CID 133208478
3-[(4R,5R)-5-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide
CID 100665968
N-(2-methylphenyl)-3-[(4S,5S)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidin-1-yl]propanamide
CID 100721711
N-(2-ethylphenyl)-3-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidin-1-yl]propanamide
CID 100673805
3-[(4R,5S)-5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide
CID 100668736
3-[(4R,5R)-5-[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide
CID 100667362
3-[5-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide
CID 133208498
3-[(4R,5R)-5-[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide
CID 100668685
4-[3-[(4S,5R)-3-(3-anilino-3-oxopropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 100667958
3-[(4S,5S)-5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-methylphenyl)propanamide
CID 100681902
3-[(4S,5S)-5-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide
CID 100667842

Frequently Asked Questions

What is the IUPAC name of N-phenyl-3-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidin-1-yl]propanamide?
The IUPAC name of N-phenyl-3-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidin-1-yl]propanamide (CID 100666821) is N-phenyl-3-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidin-1-yl]propanamide.
What is the SMILES notation for N-phenyl-3-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidin-1-yl]propanamide?
The canonical SMILES for N-phenyl-3-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidin-1-yl]propanamide is Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccccc2)c(C)n1C.
What is the InChIKey of N-phenyl-3-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidin-1-yl]propanamide?
The InChIKey is WFBYSOHISLWAAE-DHIUTWEWSA-N. The full InChI is InChI=1S/C24H27N5OS/c1-16-15-19(17(2)28(16)3)23-22(20-11-7-8-13-25-20)27-24(31)29(23)14-12-21(30)26-18-9-5-4-6-10-18/h4-11,13,15,22-23H,12,14H2,1-3H3,(H,26,30)(H,27,31)/t22-,23-/m1/s1.
What are the key properties of N-phenyl-3-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidin-1-yl]propanamide?
N-phenyl-3-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidin-1-yl]propanamide has a molecular weight of 433.58 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-3-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidin-1-yl]propanamide is sourced from PubChem (CID 100666821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).