N-[1-[2-(4-fluorophenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide

C18H21FN2O3S — CID 4877225

IUPACN-[1-[2-(4-fluorophenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide
SMILESCSCCC(NC(=O)c1ccco1)C(=O)NCCc1ccc(F)cc1
InChIInChI=1S/C18H21FN2O3S/c1-25-12-9-15(21-18(23)16-3-2-11-24-16)17(22)20-10-8-13-4-6-14(19)7-5-13/h2-7,11,15H,8-10,12H2,1H3,(H,20,22)(H,21,23)
InChIKeyZJWHPVWRWWKLBV-UHFFFAOYSA-N
MW364.44 g/mol
LogP2.63
Rot. Bonds9

About N-[1-[2-(4-fluorophenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide

N-[1-[2-(4-fluorophenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide (PubChem CID 4877225) has the molecular formula C18H21FN2O3S and a molecular weight of 364.44 g/mol. Its IUPAC name is N-[1-[2-(4-fluorophenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[1-[2-(4-fluorophenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide
PubChem CID4877225
Molecular FormulaC18H21FN2O3S
Molecular Weight364.44 g/mol
Exact Mass364.13
IUPAC NameN-[1-[2-(4-fluorophenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide
SMILESCSCCC(NC(=O)c1ccco1)C(=O)NCCc1ccc(F)cc1
InChIInChI=1S/C18H21FN2O3S/c1-25-12-9-15(21-18(23)16-3-2-11-24-16)17(22)20-10-8-13-4-6-14(19)7-5-13/h2-7,11,15H,8-10,12H2,1H3,(H,20,22)(H,21,23)
InChIKeyZJWHPVWRWWKLBV-UHFFFAOYSA-N
XLogP2.63
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(4-fluorophenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide?
The IUPAC name of N-[1-[2-(4-fluorophenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide (CID 4877225) is N-[1-[2-(4-fluorophenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide.
What is the SMILES notation for N-[1-[2-(4-fluorophenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide?
The canonical SMILES for N-[1-[2-(4-fluorophenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide is CSCCC(NC(=O)c1ccco1)C(=O)NCCc1ccc(F)cc1.
What is the InChIKey of N-[1-[2-(4-fluorophenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide?
The InChIKey is ZJWHPVWRWWKLBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O3S/c1-25-12-9-15(21-18(23)16-3-2-11-24-16)17(22)20-10-8-13-4-6-14(19)7-5-13/h2-7,11,15H,8-10,12H2,1H3,(H,20,22)(H,21,23).
What are the key properties of N-[1-[2-(4-fluorophenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide?
N-[1-[2-(4-fluorophenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide has a molecular weight of 364.44 g/mol, XLogP of 2.63, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(4-fluorophenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide is sourced from PubChem (CID 4877225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).