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

C21H19FN4O2S — CID 100686921

IUPACN-(4-fluorophenyl)-3-[(4S,5R)-5-(furan-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
SMILESO=C(CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccco1)Nc1ccc(F)cc1
InChIInChI=1S/C21H19FN4O2S/c22-14-6-8-15(9-7-14)24-18(27)10-12-26-20(17-5-3-13-28-17)19(25-21(26)29)16-4-1-2-11-23-16/h1-9,11,13,19-20H,10,12H2,(H,24,27)(H,25,29)/t19-,20+/m1/s1
InChIKeyXBKVUKOSMGQBAW-UXHICEINSA-N
MW410.47 g/mol
LogP3.82
Rot. Bonds6

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

N-(4-fluorophenyl)-3-[(4S,5R)-5-(furan-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide (PubChem CID 100686921) has the molecular formula C21H19FN4O2S and a molecular weight of 410.47 g/mol. Its IUPAC name is N-(4-fluorophenyl)-3-[(4S,5R)-5-(furan-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-3-[(4S,5R)-5-(furan-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
PubChem CID100686921
Molecular FormulaC21H19FN4O2S
Molecular Weight410.47 g/mol
Exact Mass410.12
IUPAC NameN-(4-fluorophenyl)-3-[(4S,5R)-5-(furan-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
SMILESO=C(CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccco1)Nc1ccc(F)cc1
InChIInChI=1S/C21H19FN4O2S/c22-14-6-8-15(9-7-14)24-18(27)10-12-26-20(17-5-3-13-28-17)19(25-21(26)29)16-4-1-2-11-23-16/h1-9,11,13,19-20H,10,12H2,(H,24,27)(H,25,29)/t19-,20+/m1/s1
InChIKeyXBKVUKOSMGQBAW-UXHICEINSA-N
XLogP3.82
TPSA70.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 53.82
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-(furan-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-methylphenyl)propanamide
CID 133218490
N-(2-fluorophenyl)-3-[(4R,5R)-5-(furan-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 100694748
N-(4-fluorophenyl)-3-[(4R,5S)-5-[5-(4-fluorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 100692797
N-(4-fluorophenyl)-3-[5-[1-(furan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 133208780
N-(4-fluorophenyl)-3-[(4R,5S)-5-(1-methylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 100693856
3-[(4R,5R)-5-[5-(4-fluorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide
CID 100669964
3-[5-[5-(4-chlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-fluorophenyl)propanamide
CID 133208868
3-[(4S,5R)-5-[5-(4-chlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-fluorophenyl)propanamide
CID 100692837
3-[(4R,5R)-5-[5-(4-bromophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-fluorophenyl)propanamide
CID 100692876
N-(4-fluorophenyl)-3-[(4S,5R)-5-(5-methylthiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 100687069
N-(4-fluorophenyl)-3-[(4R,5S)-5-(5-methyl-1H-pyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 100694047
3-[(4S,5R)-5-(1-ethylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-fluorophenyl)propanamide
CID 100693791

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-3-[(4S,5R)-5-(furan-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide?
The IUPAC name of N-(4-fluorophenyl)-3-[(4S,5R)-5-(furan-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide (CID 100686921) is N-(4-fluorophenyl)-3-[(4S,5R)-5-(furan-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide.
What is the SMILES notation for N-(4-fluorophenyl)-3-[(4S,5R)-5-(furan-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide?
The canonical SMILES for N-(4-fluorophenyl)-3-[(4S,5R)-5-(furan-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide is O=C(CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccco1)Nc1ccc(F)cc1.
What is the InChIKey of N-(4-fluorophenyl)-3-[(4S,5R)-5-(furan-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide?
The InChIKey is XBKVUKOSMGQBAW-UXHICEINSA-N. The full InChI is InChI=1S/C21H19FN4O2S/c22-14-6-8-15(9-7-14)24-18(27)10-12-26-20(17-5-3-13-28-17)19(25-21(26)29)16-4-1-2-11-23-16/h1-9,11,13,19-20H,10,12H2,(H,24,27)(H,25,29)/t19-,20+/m1/s1.
What are the key properties of N-(4-fluorophenyl)-3-[(4S,5R)-5-(furan-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide?
N-(4-fluorophenyl)-3-[(4S,5R)-5-(furan-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide has a molecular weight of 410.47 g/mol, XLogP of 3.82, 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-(furan-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide is sourced from PubChem (CID 100686921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).