N-(4-fluorophenyl)-3-[(4S,5R)-5-(5-methylthiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide

C22H21FN4OS2 — CID 100687069

IUPACN-(4-fluorophenyl)-3-[(4S,5R)-5-(5-methylthiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
SMILESCc1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccc(F)cc2)s1
InChIInChI=1S/C22H21FN4OS2/c1-14-5-10-18(30-14)21-20(17-4-2-3-12-24-17)26-22(29)27(21)13-11-19(28)25-16-8-6-15(23)7-9-16/h2-10,12,20-21H,11,13H2,1H3,(H,25,28)(H,26,29)/t20-,21+/m1/s1
InChIKeyHJZMGRSHDVNHFL-RTWAWAEBSA-N
MW440.57 g/mol
LogP4.59
Rot. Bonds6

About N-(4-fluorophenyl)-3-[(4S,5R)-5-(5-methylthiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide

N-(4-fluorophenyl)-3-[(4S,5R)-5-(5-methylthiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide (PubChem CID 100687069) has the molecular formula C22H21FN4OS2 and a molecular weight of 440.57 g/mol. Its IUPAC name is N-(4-fluorophenyl)-3-[(4S,5R)-5-(5-methylthiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-3-[(4S,5R)-5-(5-methylthiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
PubChem CID100687069
Molecular FormulaC22H21FN4OS2
Molecular Weight440.57 g/mol
Exact Mass440.11
IUPAC NameN-(4-fluorophenyl)-3-[(4S,5R)-5-(5-methylthiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
SMILESCc1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccc(F)cc2)s1
InChIInChI=1S/C22H21FN4OS2/c1-14-5-10-18(30-14)21-20(17-4-2-3-12-24-17)26-22(29)27(21)13-11-19(28)25-16-8-6-15(23)7-9-16/h2-10,12,20-21H,11,13H2,1H3,(H,25,28)(H,26,29)/t20-,21+/m1/s1
InChIKeyHJZMGRSHDVNHFL-RTWAWAEBSA-N
XLogP4.59
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 54.59
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,5R)-5-(5-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-methylphenyl)propanamide
CID 100679944
N-(4-fluorophenyl)-3-[(4R,5S)-5-(5-methyl-1H-pyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 100694047
N-(2-ethylphenyl)-3-[(4R,5R)-5-(5-methylthiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 100671966
N-(4-fluorophenyl)-3-[(4R,5S)-5-(1-methylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 100693856
N-(4-fluorophenyl)-3-[(4S,5R)-5-(furan-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 100686921
3-[(4S,5R)-5-(1-ethylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-fluorophenyl)propanamide
CID 100693791
N-(4-fluorophenyl)-3-[(4S,5S)-5-(5-methyl-1-phenylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 100694072
N-(4-fluorophenyl)-3-[(4R,5S)-5-[5-(4-fluorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 100692797
3-[5-(4-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-methylphenyl)propanamide
CID 133218499
N-(4-fluorophenyl)-3-[5-[1-(2-methylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 133208842
3-[(4S,5S)-5-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-fluorophenyl)propanamide
CID 100692394
N-(4-fluorophenyl)-3-[5-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 133208801

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-3-[(4S,5R)-5-(5-methylthiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide?
The IUPAC name of N-(4-fluorophenyl)-3-[(4S,5R)-5-(5-methylthiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide (CID 100687069) is N-(4-fluorophenyl)-3-[(4S,5R)-5-(5-methylthiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide.
What is the SMILES notation for N-(4-fluorophenyl)-3-[(4S,5R)-5-(5-methylthiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide?
The canonical SMILES for N-(4-fluorophenyl)-3-[(4S,5R)-5-(5-methylthiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide is Cc1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccc(F)cc2)s1.
What is the InChIKey of N-(4-fluorophenyl)-3-[(4S,5R)-5-(5-methylthiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide?
The InChIKey is HJZMGRSHDVNHFL-RTWAWAEBSA-N. The full InChI is InChI=1S/C22H21FN4OS2/c1-14-5-10-18(30-14)21-20(17-4-2-3-12-24-17)26-22(29)27(21)13-11-19(28)25-16-8-6-15(23)7-9-16/h2-10,12,20-21H,11,13H2,1H3,(H,25,28)(H,26,29)/t20-,21+/m1/s1.
What are the key properties of N-(4-fluorophenyl)-3-[(4S,5R)-5-(5-methylthiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide?
N-(4-fluorophenyl)-3-[(4S,5R)-5-(5-methylthiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide has a molecular weight of 440.57 g/mol, XLogP of 4.59, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-3-[(4S,5R)-5-(5-methylthiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide is sourced from PubChem (CID 100687069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).