N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-[5-(2-fluorophenyl)furan-2-yl]propanamide

C23H21FN2O2S — CID 46451070

IUPACN-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-[5-(2-fluorophenyl)furan-2-yl]propanamide
SMILESN#Cc1ccccc1CSCCNC(=O)CCc1ccc(-c2ccccc2F)o1
InChIInChI=1S/C23H21FN2O2S/c24-21-8-4-3-7-20(21)22-11-9-19(28-22)10-12-23(27)26-13-14-29-16-18-6-2-1-5-17(18)15-25/h1-9,11H,10,12-14,16H2,(H,26,27)
InChIKeyDTGZGYYTKWCPNW-UHFFFAOYSA-N
MW408.50 g/mol
LogP4.94
Rot. Bonds9

About N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-[5-(2-fluorophenyl)furan-2-yl]propanamide

N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-[5-(2-fluorophenyl)furan-2-yl]propanamide (PubChem CID 46451070) has the molecular formula C23H21FN2O2S and a molecular weight of 408.50 g/mol. Its IUPAC name is N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-[5-(2-fluorophenyl)furan-2-yl]propanamide.

Molecular Properties

Compound NameN-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-[5-(2-fluorophenyl)furan-2-yl]propanamide
PubChem CID46451070
Molecular FormulaC23H21FN2O2S
Molecular Weight408.50 g/mol
Exact Mass408.13
IUPAC NameN-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-[5-(2-fluorophenyl)furan-2-yl]propanamide
SMILESN#Cc1ccccc1CSCCNC(=O)CCc1ccc(-c2ccccc2F)o1
InChIInChI=1S/C23H21FN2O2S/c24-21-8-4-3-7-20(21)22-11-9-19(28-22)10-12-23(27)26-13-14-29-16-18-6-2-1-5-17(18)15-25/h1-9,11H,10,12-14,16H2,(H,26,27)
InChIKeyDTGZGYYTKWCPNW-UHFFFAOYSA-N
XLogP4.94
TPSA66.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-[3-[5-(2-fluorophenyl)furan-2-yl]propanoylamino]ethylsulfanyl]acetic acid
CID 119242104
N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(5-phenylfuran-2-yl)propanamide
CID 18269193
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-(2-hydroxyphenyl)propanamide
CID 46653285
N-[2-(ethylamino)ethyl]-3-[5-(2-fluorophenyl)furan-2-yl]propanamide
CID 119506756
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 8757092
N-(2-acetamidoethyl)-3-[5-(2-fluorophenyl)furan-2-yl]propanamide
CID 30598254
N-(3-aminobutyl)-3-[5-(2-fluorophenyl)furan-2-yl]propanamide
CID 119496957
3-[5-(2-fluorophenyl)furan-2-yl]-N-(2-phenoxyethyl)propanamide
CID 32934045
N-[3-[ethylsulfonyl(methyl)amino]propyl]-3-[5-(2-fluorophenyl)furan-2-yl]propanamide
CID 55693711
N-[2-[3-[5-(2-fluorophenyl)furan-2-yl]propanoylamino]ethyl]furan-2-carboxamide
CID 24683496
2-(2-cyanophenoxy)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]acetamide
CID 51195284
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-[(4-fluorophenyl)methylsulfanyl]acetamide
CID 24548844

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-[5-(2-fluorophenyl)furan-2-yl]propanamide?
The IUPAC name of N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-[5-(2-fluorophenyl)furan-2-yl]propanamide (CID 46451070) is N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-[5-(2-fluorophenyl)furan-2-yl]propanamide.
What is the SMILES notation for N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-[5-(2-fluorophenyl)furan-2-yl]propanamide?
The canonical SMILES for N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-[5-(2-fluorophenyl)furan-2-yl]propanamide is N#Cc1ccccc1CSCCNC(=O)CCc1ccc(-c2ccccc2F)o1.
What is the InChIKey of N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-[5-(2-fluorophenyl)furan-2-yl]propanamide?
The InChIKey is DTGZGYYTKWCPNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN2O2S/c24-21-8-4-3-7-20(21)22-11-9-19(28-22)10-12-23(27)26-13-14-29-16-18-6-2-1-5-17(18)15-25/h1-9,11H,10,12-14,16H2,(H,26,27).
What are the key properties of N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-[5-(2-fluorophenyl)furan-2-yl]propanamide?
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-[5-(2-fluorophenyl)furan-2-yl]propanamide has a molecular weight of 408.50 g/mol, XLogP of 4.94, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-[5-(2-fluorophenyl)furan-2-yl]propanamide is sourced from PubChem (CID 46451070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).